(1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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

C30H46O4 — CID 51694083

About (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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 51694083) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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: 51694083
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
• InChI: InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-21,23-24,31H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21+,23-,24-,27+,28+,29+,30-/m0/s1
• InChIKey: FIADIPXEFYWJQV-ODTAYCBISA-N
• XLogP: 6.27
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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 51694083) is (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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 FIADIPXEFYWJQV-ODTAYCBISA-N. The full InChI is InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-21,23-24,31H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21+,23-,24-,27+,28+,29+,30-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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 470.69 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-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 51694083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).