Orb1739100
Also known as ((((S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl)oxy)carbonyl)-L-leucine
Key facts
What buyers check first
- CAS number
- 1613587-62-4
- Formula
- C29H31N3O8
- Molar mass
- 549.58 g/mol
- HS code
- 293499
- Category
- Heterocyclic compounds
What is Orb1739100?
Plain description, key identifiers and synonyms
Orb1739100 is a chemical substance with the molecular formula C29H31N3O8 and a molar mass of 549.58 g/mol. Its CAS registry number is 1613587-62-4. The IUPAC name is (2S)-2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonylamino]-4-methylpentanoic acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- (2S)-2-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonylamino]-4-methylpentanoic acid
- CAS number
- 1613587-62-4
- Molecular formula
- C29H31N3O8
- InChIKey
- ZZDNZXXEDKNHBZ-ZTOMLWHTSA-N
- InChI
- InChI=1S/C29H31N3O8/c1-5-16-17-10-15(40-28(37)31-22(26(34)35)9-14(3)4)7-8-21(17)30-24-18(16)12-32-23(24)11-20-19(25(32)33)13-39-27(36)29(20,38)6-2/h7-8,10-11,14,22,38H,5-6,9,12-13H2,1-4H3,(H,31,37)(H,34,35)/t22-,29-/m0/s1
- Canonical SMILES
- CCc1c2c(nc3ccc(OC(=O)NC(CC(C)C)C(=O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
- Isomeric SMILES
- CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N[C@@H](CC(C)C)C(=O)O
Synonyms
- ((((S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl)oxy)carbonyl)-L-leucine
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 549.58 g/molcalc.Computed value |
|---|---|
| Exact mass | 549.2111 Dacalc.Computed value |
| LogP (octanol/water) | 3.23calc.Computed value |
| Topological polar surface area | 157.1 Ųcalc.Computed value |
| Hydrogen bond donors | 3calc.Computed value |
| Hydrogen bond acceptors | 8calc.Computed value |
| Rotatable bonds | 7calc.Computed value |
| Heavy atoms | 40calc.Computed value |
| Rings | 5calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.41calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 2calc.Computed value |
| Lipinski rule of five | Passes (1 violation)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Orb1739100 suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade Orb1739100 can send you quotes. Your contact details stay private until you accept a quote.
Orb1739100 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Orb1739100 is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for Orb1739100 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![(S)-4,11-Diethyl-4-hydroxy-9-methoxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione chemical structure, C23H22N2O5, CAS 86639-53-4](/s/QZAUZCJWHRETDL-QHCPKHFHSA-N.svg)
![(S)-5-[(4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3 inverted exclamation mark,4 inverted exclamation mark:6,7]indolizino[1,2-b]quinolin-9-yl)oxy]-5-oxopentanoic Acid chemical structure, C27H26N2O8, CAS 2135437-05-5](/s/WDLVYLYTFRWFQJ-MHZLTWQESA-N.svg)
![(19S)-7-(2-Aminoethoxy)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione chemical structure, C24H25N3O5, CAS 769901-41-9](/s/YIMYIOBZHUVXNI-DEOSSOPVSA-N.svg)
![(S)-9-(2-Aminoethoxy)-4,11-diethyl-4-hydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-B]quinoline-3,14(4H)-dione hydrochloride chemical structure, C24H26ClN3O5, CAS 187793-54-0](/s/MMNAUMJKLYOQHZ-JIDHJSLPSA-N.svg)
![(S)-9-((tert-Butyldimethylsilyl)oxy)-4,11-diethyl-4-hydroxy-1,12-dihydro-14H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H)-dione chemical structure, C28H34N2O5Si, CAS 1023758-14-6](/s/VGHKLODYUATOOJ-NDEPHWFRSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![2-(2,6-Dioxo-3-piperidyl)-4-[2-[2-[2-[2-(4-ethynylphenoxy)ethoxy]ethoxy]ethoxy]ethylamino]isoindoline-1,3-dione chemical structure, C29H31N3O8, CAS 2360537-83-1](/s/NGVPGPRYFSKPMQ-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Orb1739100, based on the data on this page
What is Orb1739100?
What is the CAS number of Orb1739100?
What is the molecular formula and weight of Orb1739100?
Is Orb1739100 hazardous?
What is the HS code of Orb1739100?
Where can I buy Orb1739100?
What is the price of Orb1739100?
Guides for buyers
Practical guides that help when you source, ship or handle Orb1739100
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
Get quotes for Orb1739100
Embed this structure on your websiteShow code
Paste this code into your page to show the 2D structure of Orb1739100 with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.
<iframe src="https://www.compoundlist.com/embed/structure/orb1739100-1613587-62-4" title="Orb1739100 structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>Explore more in Heterocyclic compounds or HS code 293499