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

C31H52O2 — CID 99577141

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

(1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 99577141) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 99577141
• Molecular Formula: C31H52O2
• Molecular Weight: 456.76 g/mol
• Exact Mass: 456.40
• IUPAC Name: (1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES: C=C(C)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@](O)(C(C)(C)O)C[C@@H]5CC[C@@]43C)[C@H]12
• InChI: InChI=1S/C31H52O2/c1-20(2)22-12-13-27(5)15-17-29(7)23(25(22)27)9-10-24-28(6)16-18-31(33,26(3,4)32)19-21(28)11-14-30(24,29)8/h21-25,32-33H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25-,27-,28+,29-,30-,31+/m0/s1
• InChIKey: HFXIUQXSRMWQMD-PNJUPYLOSA-N
• XLogP: 7.53
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.76
LogP ≤ 5	7.53
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 (1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of (1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 99577141) is (1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

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

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

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

The InChIKey is HFXIUQXSRMWQMD-PNJUPYLOSA-N. The full InChI is InChI=1S/C31H52O2/c1-20(2)22-12-13-27(5)15-17-29(7)23(25(22)27)9-10-24-28(6)16-18-31(33,26(3,4)32)19-21(28)11-14-30(24,29)8/h21-25,32-33H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25-,27-,28+,29-,30-,31+/m0/s1.

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

(1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 456.76 g/mol, XLogP of 7.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aS,5bS,7aS,9R,11aR,11bR,13aS,13bS)-9-(2-hydroxypropan-2-yl)-3a,5a,5b,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 99577141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).