(3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid

C31H46O6 — CID 56952468

IUPAC(3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid
SMILESCOC(=O)[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4C[C@@H](C)CC[C@]4(C)CC[C@]23C(=O)O)[C@]1(C)C(=O)O
InChIInChI=1S/C31H46O6/c1-18-9-12-27(2)15-16-31(26(35)36)19(21(27)17-18)7-8-22-28(3)13-10-20(24(32)37-6)30(5,25(33)34)23(28)11-14-29(22,31)4/h7,18,20-23H,8-17H2,1-6H3,(H,33,34)(H,35,36)/t18-,20-,21?,22?,23?,27+,28+,29+,30+,31+/m0/s1
InChIKeyNNBNCKZDBLHXCS-WTHUWISNSA-N
MW514.70 g/mol
LogP6.34
Rot. Bonds3

About (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid

(3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid (PubChem CID 56952468) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid.

Molecular Properties

Compound Name(3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid
PubChem CID56952468
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name(3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid
SMILESCOC(=O)[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4C[C@@H](C)CC[C@]4(C)CC[C@]23C(=O)O)[C@]1(C)C(=O)O
InChIInChI=1S/C31H46O6/c1-18-9-12-27(2)15-16-31(26(35)36)19(21(27)17-18)7-8-22-28(3)13-10-20(24(32)37-6)30(5,25(33)34)23(28)11-14-29(22,31)4/h7,18,20-23H,8-17H2,1-6H3,(H,33,34)(H,35,36)/t18-,20-,21?,22?,23?,27+,28+,29+,30+,31+/m0/s1
InChIKeyNNBNCKZDBLHXCS-WTHUWISNSA-N
XLogP6.34
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid?
The IUPAC name of (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid (CID 56952468) is (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid.
What is the SMILES notation for (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid?
The canonical SMILES for (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid is COC(=O)[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4C[C@@H](C)CC[C@]4(C)CC[C@]23C(=O)O)[C@]1(C)C(=O)O.
What is the InChIKey of (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid?
The InChIKey is NNBNCKZDBLHXCS-WTHUWISNSA-N. The full InChI is InChI=1S/C31H46O6/c1-18-9-12-27(2)15-16-31(26(35)36)19(21(27)17-18)7-8-22-28(3)13-10-20(24(32)37-6)30(5,25(33)34)23(28)11-14-29(22,31)4/h7,18,20-23H,8-17H2,1-6H3,(H,33,34)(H,35,36)/t18-,20-,21?,22?,23?,27+,28+,29+,30+,31+/m0/s1.
What are the key properties of (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid?
(3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid has a molecular weight of 514.70 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6aR,6bR,8aR,11S,14bR)-3-methoxycarbonyl-4,6a,8a,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4,6b-dicarboxylic acid is sourced from PubChem (CID 56952468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).