(2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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

C30H46O6 — CID 46239050

IUPAC(2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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](O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C30H46O6/c1-25(2)19-13-21(33)30(7)23(28(19,5)9-8-20(25)32)18(31)12-16-17-14-27(4,24(35)36)11-10-26(17,3)15-22(34)29(16,30)6/h12,17,19-23,32-34H,8-11,13-15H2,1-7H3,(H,35,36)/t17-,19-,20-,21-,22-,23?,26+,27-,28-,29-,30+/m0/s1
InChIKeyYVCNPJDTFDLVNB-QFDAOHRKSA-N
MW502.69 g/mol
LogP4.35
Rot. Bonds1

About (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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

(2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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 (PubChem CID 46239050) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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(2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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
PubChem CID46239050
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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](O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12
InChIInChI=1S/C30H46O6/c1-25(2)19-13-21(33)30(7)23(28(19,5)9-8-20(25)32)18(31)12-16-17-14-27(4,24(35)36)11-10-26(17,3)15-22(34)29(16,30)6/h12,17,19-23,32-34H,8-11,13-15H2,1-7H3,(H,35,36)/t17-,19-,20-,21-,22-,23?,26+,27-,28-,29-,30+/m0/s1
InChIKeyYVCNPJDTFDLVNB-QFDAOHRKSA-N
XLogP4.35
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.69
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4aR,6S,6aR,6aS,6bR,8aR,10S,12aS,14bS)-6,10-dihydroxy-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
CID 101499069
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-10-hydroxy-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
CID 23426892
(2S,4aR,6bS,12aR,14bR)-10-hydroxy-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
CID 16757767
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-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
CID 18530175
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-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
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-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
CID 53393510
(6aR,6bR,8aR,10S,12aS,14bR)-10-hydroxy-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
CID 67197437
(2R,4aR,6aS,6aR,6bS,8aS,10R,12aR,14bR)-10-hydroxy-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
CID 170851295
(2S,4aS,6aR,6aS,6bS,8aR,10S,12aR,14bS)-10-hydroxy-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
CID 124721092
(2S,4aS,6bS,8aR,12aS)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylic acid
CID 167110171
(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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;propane-1,3-diamine
CID 68989471
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-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;butane-1,4-diamine
CID 46918211

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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?
The IUPAC name of (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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 (CID 46239050) is (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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 (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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?
The canonical SMILES for (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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 is CC1(C)[C@@H](O)CC[C@]2(C)C3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12.
What is the InChIKey of (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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?
The InChIKey is YVCNPJDTFDLVNB-QFDAOHRKSA-N. The full InChI is InChI=1S/C30H46O6/c1-25(2)19-13-21(33)30(7)23(28(19,5)9-8-20(25)32)18(31)12-16-17-14-27(4,24(35)36)11-10-26(17,3)15-22(34)29(16,30)6/h12,17,19-23,32-34H,8-11,13-15H2,1-7H3,(H,35,36)/t17-,19-,20-,21-,22-,23?,26+,27-,28-,29-,30+/m0/s1.
What are the key properties of (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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?
(2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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 has a molecular weight of 502.69 g/mol, XLogP of 4.35, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6S,6aR,6bR,7S,8aR,10S,12aS,14bR)-6,7,10-trihydroxy-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 is sourced from PubChem (CID 46239050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).