(1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

C30H46O6 — CID 164623620

About (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 164623620) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 164623620
• Molecular Formula: C30H46O6
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)C[C@H](O)[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5C[C@H](O)[C@]43C)[C@@H]12
• InChI: InChI=1S/C30H46O6/c1-16(2)17-9-12-30(25(35)36)14-23(34)28(5)18(24(17)30)7-8-19-26(3)11-10-21(32)27(4,15-31)20(26)13-22(33)29(19,28)6/h17-20,22-24,31,33-34H,1,7-15H2,2-6H3,(H,35,36)/t17-,18+,19+,20+,22-,23-,24+,26+,27-,28-,29-,30-/m0/s1
• InChIKey: GBMBAOBPMQKKML-WWOSXHELSA-N
• XLogP: 4.21
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid (CID 164623620) is (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)C[C@H](O)[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5C[C@H](O)[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is GBMBAOBPMQKKML-WWOSXHELSA-N. The full InChI is InChI=1S/C30H46O6/c1-16(2)17-9-12-30(25(35)36)14-23(34)28(5)18(24(17)30)7-8-19-26(3)11-10-21(32)27(4,15-31)20(26)13-22(33)29(19,28)6/h17-20,22-24,31,33-34H,1,7-15H2,2-6H3,(H,35,36)/t17-,18+,19+,20+,22-,23-,24+,26+,27-,28-,29-,30-/m0/s1.

What are the key properties of (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid?

(1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 502.69 g/mol, XLogP of 4.21, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5S,5aR,5bR,6S,7aR,8R,11aR,11bR,13aR,13bR)-5,6-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 164623620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).