(3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C30H48O3 — CID 15940334

About (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 15940334) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 15940334
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: CC(C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CCC21C(=O)O
• InChI: InChI=1S/C30H48O3/c1-18(2)19-8-9-21-20-10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-29(23,7)28(20,6)16-17-30(19,21)25(32)33/h10,18-19,21-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,21+,22?,23+,24+,27-,28+,29+,30?/m0/s1
• InChIKey: IFWDCMIBLSJBHT-OYCGLMOFSA-N
• XLogP: 7.09
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.71
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 15940334) is (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CC(C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CCC21C(=O)O.

What is the InChIKey of (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is IFWDCMIBLSJBHT-OYCGLMOFSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(2)19-8-9-21-20-10-11-23-27(5)14-13-24(31)26(3,4)22(27)12-15-29(23,7)28(20,6)16-17-30(19,21)25(32)33/h10,18-19,21-24,31H,8-9,11-17H2,1-7H3,(H,32,33)/t19-,21+,22?,23+,24+,27-,28+,29+,30?/m0/s1.

What are the key properties of (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5aS,5bR,9R,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 15940334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).