1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol

C29H48O — CID 143815750

About 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol

1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol (PubChem CID 143815750) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
• PubChem CID: 143815750
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
• SMILES: C/C=C/C12CCC(C)C1C1CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2
• InChI: InChI=1S/C29H48O/c1-7-14-29-17-10-19(2)25(29)20-8-9-23-27(5,21(20)11-18-29)15-12-22-26(3,4)24(30)13-16-28(22,23)6/h7,14,19-25,30H,8-13,15-18H2,1-6H3/b14-7+
• InChIKey: WFSGMCXIFILZTR-VGOFMYFVSA-N
• XLogP: 7.63
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	7.63
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 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol?

The IUPAC name of 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol (CID 143815750) is 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol.

What is the SMILES notation for 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol?

The canonical SMILES for 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol is C/C=C/C12CCC(C)C1C1CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2.

What is the InChIKey of 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol?

The InChIKey is WFSGMCXIFILZTR-VGOFMYFVSA-N. The full InChI is InChI=1S/C29H48O/c1-7-14-29-17-10-19(2)25(29)20-8-9-23-27(5,21(20)11-18-29)15-12-22-26(3,4)24(30)13-16-28(22,23)6/h7,14,19-25,30H,8-13,15-18H2,1-6H3/b14-7+.

What are the key properties of 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol?

1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol has a molecular weight of 412.70 g/mol, XLogP of 7.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 143815750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).