(5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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

C37H58O3 — CID 59954636

About (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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

(5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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 59954636) has the molecular formula C37H58O3 and a molecular weight of 550.87 g/mol. Its IUPAC name is (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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: (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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: 59954636
• Molecular Formula: C37H58O3
• Molecular Weight: 550.87 g/mol
• Exact Mass: 550.44
• IUPAC Name: (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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#CC(CC)(CC)C1(O)CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(=C)C)CCC4(C(=O)O)CCC23C)C1(C)C
• InChI: InChI=1S/C37H58O3/c1-11-35(12-2,13-3)37(40)23-20-32(8)27(31(37,6)7)17-18-34(10)28(32)15-14-26-29-25(24(4)5)16-19-36(29,30(38)39)22-21-33(26,34)9/h1,25-29,40H,4,12-23H2,2-3,5-10H3,(H,38,39)/t25?,26?,27?,28?,29?,32-,33?,34+,36?,37?/m0/s1
• InChIKey: QVJHXKMGTAEIEG-RNPHHOHHSA-N
• XLogP: 8.90
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.87
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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 (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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 59954636) is (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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 (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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 (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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#CC(CC)(CC)C1(O)CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(=C)C)CCC4(C(=O)O)CCC23C)C1(C)C.

What is the InChIKey of (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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 QVJHXKMGTAEIEG-RNPHHOHHSA-N. The full InChI is InChI=1S/C37H58O3/c1-11-35(12-2,13-3)37(40)23-20-32(8)27(31(37,6)7)17-18-34(10)28(32)15-14-26-29-25(24(4)5)16-19-36(29,30(38)39)22-21-33(26,34)9/h1,25-29,40H,4,12-23H2,2-3,5-10H3,(H,38,39)/t25?,26?,27?,28?,29?,32-,33?,34+,36?,37?/m0/s1.

What are the key properties of (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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?

(5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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 550.87 g/mol, XLogP of 8.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5bR,11aR)-9-(3-ethylpent-1-yn-3-yl)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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 59954636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).