(1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

C39H64O3 — CID 143549743

About (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol

(1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol (PubChem CID 143549743) has the molecular formula C39H64O3 and a molecular weight of 580.94 g/mol. Its IUPAC name is (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
• PubChem CID: 143549743
• Molecular Formula: C39H64O3
• Molecular Weight: 580.94 g/mol
• Exact Mass: 580.49
• IUPAC Name: (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
• SMILES: C=C(C)[C@@H]1CCC2(COC3CCCCO3)CC[C@]3(C)[C@](C4CCC4)(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C39H64O3/c1-26(2)28-14-20-38(25-42-32-13-8-9-24-41-32)23-22-37(7)36(6)19-15-29-34(3,4)31(40)17-18-35(29,5)30(36)16-21-39(37,33(28)38)27-11-10-12-27/h27-33,40H,1,8-25H2,2-7H3/t28-,29?,30?,31-,32?,33-,35-,36+,37-,38?,39-/m0/s1
• InChIKey: ULRXSLZEFUOPRQ-WOCHTBFPSA-N
• XLogP: 9.72
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.94
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

The IUPAC name of (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol (CID 143549743) is (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol.

What is the SMILES notation for (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

The canonical SMILES for (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol is C=C(C)[C@@H]1CCC2(COC3CCCCO3)CC[C@]3(C)[C@](C4CCC4)(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

The InChIKey is ULRXSLZEFUOPRQ-WOCHTBFPSA-N. The full InChI is InChI=1S/C39H64O3/c1-26(2)28-14-20-38(25-42-32-13-8-9-24-41-32)23-22-37(7)36(6)19-15-29-34(3,4)31(40)17-18-35(29,5)30(36)16-21-39(37,33(28)38)27-11-10-12-27/h27-33,40H,1,8-25H2,2-7H3/t28-,29?,30?,31-,32?,33-,35-,36+,37-,38?,39-/m0/s1.

What are the key properties of (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol?

(1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol has a molecular weight of 580.94 g/mol, XLogP of 9.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5aS,5bR,9S,11aR,13aS,13bR)-13a-cyclobutyl-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 143549743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).