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

C30H50O — CID 162976443

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

(1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 162976443) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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: (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 162976443
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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@@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28+,29-,30-/m1/s1
• InChIKey: LSACXWBGTOJFEP-RCDKSLDDSA-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 (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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 (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (CID 162976443) is (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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 (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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 (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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@@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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 LSACXWBGTOJFEP-RCDKSLDDSA-N. The full InChI is InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28+,29-,30-/m1/s1.

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

(1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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 (1R,3aS,5aS,5bR,7aR,9R,11aR,11bR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-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 162976443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).