(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C31H52O — CID 89398141

About (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 89398141) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 89398141
• Molecular Formula: C31H52O
• Molecular Weight: 440.76 g/mol
• Exact Mass: 440.40
• IUPAC Name: (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES: C=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C31H52O/c1-9-31-17-12-21(20(2)3)26(31)22-10-11-24-28(6)15-14-25(32)27(4,5)23(28)13-16-30(24,8)29(22,7)18-19-31/h21-26,32H,2,9-19H2,1,3-8H3/t21-,22?,23-,24+,25-,26+,28-,29+,30+,31+/m0/s1
• InChIKey: FHYHLAUEXCNKCT-ZEUKUQALSA-N
• XLogP: 8.41
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.76
LogP ≤ 5	8.41
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 (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 89398141) is (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

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

The canonical SMILES for (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is C=C(C)[C@@H]1CC[C@]2(CC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

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

The InChIKey is FHYHLAUEXCNKCT-ZEUKUQALSA-N. The full InChI is InChI=1S/C31H52O/c1-9-31-17-12-21(20(2)3)26(31)22-10-11-24-28(6)15-14-25(32)27(4,5)23(28)13-16-30(24,8)29(22,7)18-19-31/h21-26,32H,2,9-19H2,1,3-8H3/t21-,22?,23-,24+,25-,26+,28-,29+,30+,31+/m0/s1.

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

(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 440.76 g/mol, XLogP of 8.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13bR)-3a-ethyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 89398141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).