1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone

C31H50O4 — CID 118066224

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

1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone (PubChem CID 118066224) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
• PubChem CID: 118066224
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: 1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
• SMILES: C=C(CO)[C@@H]1CC[C@]2(C(C)=O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C31H50O4/c1-19(17-32)21-9-14-31(20(2)34)16-15-29(5)22(26(21)31)7-8-24-27(3)12-11-25(35)28(4,18-33)23(27)10-13-30(24,29)6/h21-26,32-33,35H,1,7-18H2,2-6H3/t21-,22?,23+,24+,25-,26+,27-,28-,29+,30+,31+/m0/s1
• InChIKey: QSMCWMKOFPMBRJ-KPEYXZRZSA-N
• XLogP: 5.54
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone?

The IUPAC name of 1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone (CID 118066224) is 1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone.

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

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

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

The InChIKey is QSMCWMKOFPMBRJ-KPEYXZRZSA-N. The full InChI is InChI=1S/C31H50O4/c1-19(17-32)21-9-14-31(20(2)34)16-15-29(5)22(26(21)31)7-8-24-27(3)12-11-25(35)28(4,18-33)23(27)10-13-30(24,29)6/h21-26,32-33,35H,1,7-18H2,2-6H3/t21-,22?,23+,24+,25-,26+,27-,28-,29+,30+,31+/m0/s1.

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

1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone has a molecular weight of 486.74 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone is sourced from PubChem (CID 118066224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).