(3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

C30H50O — CID 162962580

About (3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

(3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 162962580) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 162962580
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• SMILES: CC(C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C30H50O/c1-19(2)20-9-10-21-22-11-12-24-28(6)15-14-25(31)26(3,4)23(28)13-16-30(24,8)29(22,7)18-17-27(20,21)5/h11,19-21,23-25,31H,9-10,12-18H2,1-8H3/t20-,21+,23+,24-,25+,27-,28+,29-,30-/m1/s1
• InChIKey: HYGMPNYQUDVYCA-XRBCGWODSA-N
• XLogP: 8.02
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (CID 162962580) is (3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol.

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

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

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

The InChIKey is HYGMPNYQUDVYCA-XRBCGWODSA-N. The full InChI is InChI=1S/C30H50O/c1-19(2)20-9-10-21-22-11-12-24-28(6)15-14-25(31)26(3,4)23(28)13-16-30(24,8)29(22,7)18-17-27(20,21)5/h11,19-21,23-25,31H,9-10,12-18H2,1-8H3/t20-,21+,23+,24-,25+,27-,28+,29-,30-/m1/s1.

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

(3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 426.73 g/mol, XLogP of 8.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,5aS,5bR,7aR,9S,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 162962580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).