Carbenoxolone

Name: Carbenoxolone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₄H₅₀O₇ — CID 636403

💊View drug profile → carbenoxolone

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

SMILESCC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

InChIInChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1

InChIKeyOBZHEBDUNPOCJG-WBXJDKIVSA-N

MW570.77 g/mol

LogP6.83

Rot. Bonds5

About Carbenoxolone

Carbenoxolone (PubChem CID 636403) has the molecular formula C₃₄H₅₀O₇ and a molecular weight of 570.77 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name	Carbenoxolone
PubChem CID	636403
Molecular Formula	C₃₄H₅₀O₇
Molecular Weight	570.77 g/mol
Exact Mass	570.36
IUPAC Name	(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILES	CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChI	InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
InChIKey	OBZHEBDUNPOCJG-WBXJDKIVSA-N
XLogP	6.83
TPSA	117.97 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Carbenoxolone?

The IUPAC name of Carbenoxolone (CID 636403) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

What is the SMILES notation for Carbenoxolone?

The canonical SMILES for Carbenoxolone is CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of Carbenoxolone?

The InChIKey is OBZHEBDUNPOCJG-WBXJDKIVSA-N. The full InChI is InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1.

What are the key properties of Carbenoxolone?

Carbenoxolone has a molecular weight of 570.77 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Carbenoxolone is sourced from PubChem (CID 636403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: C · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 636403 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 493 — approved-drug record (CC BY-SA 4.0)

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