3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene

C32H60O2 — CID 143723527

About 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene

3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene (PubChem CID 143723527) has the molecular formula C32H60O2 and a molecular weight of 476.83 g/mol. Its IUPAC name is 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene.

Molecular Properties

• Compound Name: 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
• PubChem CID: 143723527
• Molecular Formula: C32H60O2
• Molecular Weight: 476.83 g/mol
• Exact Mass: 476.46
• IUPAC Name: 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene
• SMILES: C=CC.CC.CC.CC1C(O)CCC2(C)C1CCC1(C)C3CCC4(CO)CCCC4C3CCC21
• InChI: InChI=1S/C25H42O2.C3H6.2C2H6/c1-16-18-8-12-24(3)19-9-14-25(15-26)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)27;1-3-2;2*1-2/h16-22,26-27H,4-15H2,1-3H3;3H,1H2,2H3;2*1-2H3
• InChIKey: JGTXOCZHTTVPCX-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.83
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene?

The IUPAC name of 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene (CID 143723527) is 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene.

What is the SMILES notation for 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene?

The canonical SMILES for 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene is C=CC.CC.CC.CC1C(O)CCC2(C)C1CCC1(C)C3CCC4(CO)CCCC4C3CCC21.

What is the InChIKey of 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene?

The InChIKey is JGTXOCZHTTVPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2.C3H6.2C2H6/c1-16-18-8-12-24(3)19-9-14-25(15-26)11-4-5-20(25)17(19)6-7-22(24)23(18,2)13-10-21(16)27;1-3-2;2*1-2/h16-22,26-27H,4-15H2,1-3H3;3H,1H2,2H3;2*1-2H3.

What are the key properties of 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene?

3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene has a molecular weight of 476.83 g/mol, XLogP of 8.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-(hydroxymethyl)-5b,8,11a-trimethyl-1,2,3,4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;ethane;prop-1-ene is sourced from PubChem (CID 143723527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).