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

C30H50O — CID 50990088

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

(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 50990088) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 50990088
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: (1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• SMILES: CC(C)C1CC[C@@]2(C)CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]3(C)C12
• InChI: InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(20)27/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20?,22-,23+,24+,25?,27+,28-,29+,30-/m1/s1
• InChIKey: CKZZSGVKALKKLD-GPJFPOTHSA-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 (1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of (1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (CID 50990088) is (1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol.

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

The canonical SMILES for (1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol is CC(C)C1CC[C@@]2(C)CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]3(C)C12.

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

The InChIKey is CKZZSGVKALKKLD-GPJFPOTHSA-N. The full InChI is InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(20)27/h12,19-20,22-25,31H,9-11,13-18H2,1-8H3/t20?,22-,23+,24+,25?,27+,28-,29+,30-/m1/s1.

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

(1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-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 (1S,3aS,5aS,5bS,7aR,9S,11aS,13aR)-3a,5a,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 50990088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).