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

C31H48O4 — CID 10696239

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCO[C@@H]1C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12
InChIInChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(35-8)17-19-20-18-28(4,25(33)34)14-13-27(20,3)15-16-30(19,31)6/h17,20-22,24H,9-16,18H2,1-8H3,(H,33,34)/t20-,21+,22-,24+,27+,28-,29-,30+,31+/m0/s1
InChIKeyDIOPDEKYKOCQAQ-SPQCNPLJSA-N
MW484.72 g/mol
LogP7.07
Rot. Bonds2

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

(2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 10696239) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID10696239
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCO[C@@H]1C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12
InChIInChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(35-8)17-19-20-18-28(4,25(33)34)14-13-27(20,3)15-16-30(19,31)6/h17,20-22,24H,9-16,18H2,1-8H3,(H,33,34)/t20-,21+,22-,24+,27+,28-,29-,30+,31+/m0/s1
InChIKeyDIOPDEKYKOCQAQ-SPQCNPLJSA-N
XLogP7.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 10696239) is (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid is CO[C@@H]1C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)C(=O)CC[C@]3(C)[C@@H]12.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid?
The InChIKey is DIOPDEKYKOCQAQ-SPQCNPLJSA-N. The full InChI is InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)32)21(35-8)17-19-20-18-28(4,25(33)34)14-13-27(20,3)15-16-30(19,31)6/h17,20-22,24H,9-16,18H2,1-8H3,(H,33,34)/t20-,21+,22-,24+,27+,28-,29-,30+,31+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid?
(2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 484.72 g/mol, XLogP of 7.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-methoxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 10696239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).