(1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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

C33H54O3 — CID 118065921

About (1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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 118065921) has the molecular formula C33H54O3 and a molecular weight of 498.79 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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: 118065921
• Molecular Formula: C33H54O3
• Molecular Weight: 498.79 g/mol
• Exact Mass: 498.41
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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)C1CC[C@]2(C(=C)OCC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C12
• InChI: InChI=1S/C33H54O3/c1-9-36-22(4)33-17-12-23(21(2)3)28(33)24-10-11-26-29(5)15-14-27(35)30(6,20-34)25(29)13-16-32(26,8)31(24,7)18-19-33/h23-28,34-35H,2,4,9-20H2,1,3,5-8H3/t23?,24?,25-,26?,27+,28?,29+,30+,31-,32-,33-/m1/s1
• InChIKey: RVEGZUQNOQXTDA-GUFZXNRESA-N
• XLogP: 7.53
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.79
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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 118065921) is (1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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)C1CC[C@]2(C(=C)OCC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)C12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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 RVEGZUQNOQXTDA-GUFZXNRESA-N. The full InChI is InChI=1S/C33H54O3/c1-9-36-22(4)33-17-12-23(21(2)3)28(33)24-10-11-26-29(5)15-14-27(35)30(6,20-34)25(29)13-16-32(26,8)31(24,7)18-19-33/h23-28,34-35H,2,4,9-20H2,1,3,5-8H3/t23?,24?,25-,26?,27+,28?,29+,30+,31-,32-,33-/m1/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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 498.79 g/mol, XLogP of 7.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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 118065921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).