(4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid

C31H44O5 — CID 10480971

IUPAC(4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(C(=O)O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C31H44O5/c1-26(2)12-14-31(25(35)36)15-13-29(6)19(20(31)17-26)8-9-22-28(5)16-18(24(33)34)23(32)27(3,4)21(28)10-11-30(22,29)7/h8,16,20-22H,9-15,17H2,1-7H3,(H,33,34)(H,35,36)/t20?,21-,22+,28-,29+,30+,31-/m0/s1
InChIKeyVWSQJCSZKAYINN-TVFLDDRMSA-N
MW496.69 g/mol
LogP6.67
Rot. Bonds2

About (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid

(4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid (PubChem CID 10480971) has the molecular formula C31H44O5 and a molecular weight of 496.69 g/mol. Its IUPAC name is (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid.

Molecular Properties

Compound Name(4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid
PubChem CID10480971
Molecular FormulaC31H44O5
Molecular Weight496.69 g/mol
Exact Mass496.32
IUPAC Name(4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(C(=O)O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1
InChIInChI=1S/C31H44O5/c1-26(2)12-14-31(25(35)36)15-13-29(6)19(20(31)17-26)8-9-22-28(5)16-18(24(33)34)23(32)27(3,4)21(28)10-11-30(22,29)7/h8,16,20-22H,9-15,17H2,1-7H3,(H,33,34)(H,35,36)/t20?,21-,22+,28-,29+,30+,31-/m0/s1
InChIKeyVWSQJCSZKAYINN-TVFLDDRMSA-N
XLogP6.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid?
The IUPAC name of (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid (CID 10480971) is (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid.
What is the SMILES notation for (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid?
The canonical SMILES for (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(C(=O)O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2C1.
What is the InChIKey of (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid?
The InChIKey is VWSQJCSZKAYINN-TVFLDDRMSA-N. The full InChI is InChI=1S/C31H44O5/c1-26(2)12-14-31(25(35)36)15-13-29(6)19(20(31)17-26)8-9-22-28(5)16-18(24(33)34)23(32)27(3,4)21(28)10-11-30(22,29)7/h8,16,20-22H,9-15,17H2,1-7H3,(H,33,34)(H,35,36)/t20?,21-,22+,28-,29+,30+,31-/m0/s1.
What are the key properties of (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid?
(4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid has a molecular weight of 496.69 g/mol, XLogP of 6.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-3-oxo-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picene-2,8a-dicarboxylic acid is sourced from PubChem (CID 10480971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).