3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

C30H48O — CID 163041952

About 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol

3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 163041952) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 163041952
• Molecular Formula: C30H48O
• Molecular Weight: 424.71 g/mol
• Exact Mass: 424.37
• IUPAC Name: 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
• SMILES: C=C(C)C1C=CC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C30H48O/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/h11,14,20-25,31H,1,9-10,12-13,15-18H2,2-8H3
• InChIKey: AEIPVOSDIYYPJI-UHFFFAOYSA-N
• XLogP: 7.80
• 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	424.71
LogP ≤ 5	7.80
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 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol (CID 163041952) is 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol.

What is the SMILES notation for 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?

The canonical SMILES for 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol is C=C(C)C1C=CC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?

The InChIKey is AEIPVOSDIYYPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O/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/h11,14,20-25,31H,1,9-10,12-13,15-18H2,2-8H3.

What are the key properties of 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol?

3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 424.71 g/mol, XLogP of 7.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 163041952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).