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Screening compounds

Orb1990596

CAS 114175-98-3Formula C30H46O7Molar mass 518.69 g/mol
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Orb1990596 chemical structure, C30H46O7, CAS 114175-98-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
114175-98-3
Formula
C30H46O7
Molar mass
518.69 g/mol
HS code
291819
Category
Screening compounds

What is Orb1990596?

Plain description, key identifiers and synonyms

Orb1990596 is a chemical substance with the molecular formula C30H46O7 and a molar mass of 518.69 g/mol. Its CAS registry number is 114175-98-3. The IUPAC name is (1R,4aR,4bS,6aS,9R,10R,10aS)-1-(carboxymethyl)-2-(2-carboxypropan-2-yl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,4aR,4bS,6aS,9R,10R,10aS)-1-(carboxymethyl)-2-(2-carboxypropan-2-yl)-10-hydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
CAS number
114175-98-3
Molecular formula
C30H46O7
InChIKey
BGDQNRGNCKACFK-QSCFBMDYSA-N
InChI
InChI=1S/C30H46O7/c1-17-10-13-30(24(35)36)15-14-27(5)18(22(30)29(17,7)37)8-9-20-26(4,16-21(31)32)19(11-12-28(20,27)6)25(2,3)23(33)34/h8,17,19-20,22,37H,9-16H2,1-7H3,(H,31,32)(H,33,34)(H,35,36)/t17-,19?,20?,22-,26+,27-,28-,29-,30+/m1/s1
Canonical SMILES
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C(C)(CC(=O)O)C(C(C)(C)C(=O)O)CCC43C)C2C1(C)O
Isomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC([C@]4(C)CC(=O)O)C(C)(C)C(=O)O)C)[C@@H]2[C@]1(C)O)C)C(=O)O

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
518.69 g/molcalc.
Exact mass
518.3244 Dacalc.
LogP (octanol/water)
5.61calc.
Topological polar surface area
132.1 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
5calc.
Heavy atoms
37calc.
Rings
4calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.83calc.
Formal charge
0calc.
Stereocentres
9calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C1=C2C3CCCCC3CCC2C2CCCCC2C1

C1=C2C3CCCCC3CCC2C2CCCCC2C1

4 rings, 18 atoms.

10 other chemicals share this scaffold

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.

Orb1990596 suppliers

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Orb1990596 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

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 Orb1990596 is traded under.

HS 2918.19Indicative HS code

Carboxylic acids with alcohol function but without other oxygen function, their…

World exports in 2024
$1.37B
+0.5% vs 2023, imports $1.18B
2019 to 2024
Top exporters
  1. China23.7%
  2. Italy14.7%
  3. India * partner reported12.0%
Top importers
  1. Germany11.7%
  2. South Korea9.8%
  3. Italy9.6%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb1990596 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1990596, based on the data on this page

What is Orb1990596?

Orb1990596 is a chemical substance with the molecular formula C30H46O7 and a molar mass of 518.69 g/mol. Its CAS registry number is 114175-98-3.

What is the CAS number of Orb1990596?

The CAS registry number of Orb1990596 is 114175-98-3.

What is the molecular formula and weight of Orb1990596?

The molecular formula of Orb1990596 is C30H46O7 and its molar mass is 518.69 g/mol.

What is Orb1990596 used for?

Known uses and roles of Orb1990596 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb1990596 hazardous?

No GHS hazard classification for Orb1990596 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb1990596?

Orb1990596 is usually classified under HS code 291819 (Carboxylic acids with alcohol function but without other oxygen function, their…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb1990596?

Post a free request on CompoundList and suppliers of Orb1990596 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1990596?

Suppliers quote Orb1990596 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Orb1990596

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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