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Heterocyclic compounds

Defluina

CAS 52623-83-3Formula C91H110N12O19S2Molar mass 1,740.08 g/mol
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Defluina chemical structure, C91H110N12O19S2, CAS 52623-83-3
2D chemical structure

Key facts

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All properties
CAS number
52623-83-3
Formula
C91H110N12O19S2
Molar mass
1,740.08 g/mol
HS code
293499
Category
Heterocyclic compounds

What is Defluina?

Plain description, key identifiers and synonyms

Defluina is a chemical substance with the molecular formula C91H110N12O19S2 and a molar mass of 1,740.08 g/mol. Its CAS registry number is 52623-83-3. The IUPAC name is (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, methanesulfonic acid, methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, (6aR,9R,10aR)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, methanesulfonic acid, methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CAS number
52623-83-3
Molecular formula
C91H110N12O19S2
InChIKey
KJLGLWWEFQLCSM-QQWWIMCFSA-N
InChI
InChI=1S/C35H41N5O5.C33H37N5O5.C21H24N2O3.2CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;2*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);3-6,11-12,15-16,19,22H,7-10H2,1-2H3;2*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;21-,23-,25-,26+,27+,32-,33+;12-,15-,16+,19-;;/m110../s1
Canonical SMILES
CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O.CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21.COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12.CS(=O)(=O)O.CS(=O)(=O)O
Isomeric SMILES
C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45.CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C.CS(=O)(=O)O.CS(=O)(=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
1,740.08 g/molcalc.
Exact mass
1,738.7452 Dacalc.
LogP (octanol/water)
6.99calc.
Topological polar surface area
399.7 Ųcalc.
Hydrogen bond donors
9calc.
Hydrogen bond acceptors
20calc.
Rotatable bonds
10calc.
Heavy atoms
124calc.
Rings
21calc.
Aromatic rings
8calc.
Fraction sp3 carbons
0.51calc.
Formal charge
0calc.
Stereocentres
18calc.
Components
5calc.
Lipinski rule of five
Fails (4 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, O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1

O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1

8 rings, 40 atoms.

31 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.

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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 Defluina is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Defluina?

Defluina is a chemical substance with the molecular formula C91H110N12O19S2 and a molar mass of 1,740.08 g/mol. Its CAS registry number is 52623-83-3.

What is the CAS number of Defluina?

The CAS registry number of Defluina is 52623-83-3.

What is the molecular formula and weight of Defluina?

The molecular formula of Defluina is C91H110N12O19S2 and its molar mass is 1,740.08 g/mol.

Is Defluina hazardous?

No GHS hazard classification for Defluina 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 Defluina?

Defluina is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Defluina?

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What is the price of Defluina?

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

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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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