1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone

C32H52O2 — CID 67702864

About 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone

1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone (PubChem CID 67702864) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone
• PubChem CID: 67702864
• Molecular Formula: C32H52O2
• Molecular Weight: 468.77 g/mol
• Exact Mass: 468.40
• IUPAC Name: 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone
• SMILES: CC(=O)[C@H]1C[C@H]1C[C@]12CCCC1C1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C32H52O2/c1-20(33)22-18-21(22)19-32-13-7-8-24(32)23-9-10-26-29(4)14-12-27(34)28(2,3)25(29)11-15-31(26,6)30(23,5)16-17-32/h21-27,34H,7-19H2,1-6H3/t21-,22+,23?,24?,25?,26?,27-,29-,30+,31+,32+/m0/s1
• InChIKey: YBIIZCDTOXPQHB-ZVITVNQMSA-N
• XLogP: 7.82
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.77
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone?

The IUPAC name of 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone (CID 67702864) is 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone.

What is the SMILES notation for 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone?

The canonical SMILES for 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone is CC(=O)[C@H]1C[C@H]1C[C@]12CCCC1C1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone?

The InChIKey is YBIIZCDTOXPQHB-ZVITVNQMSA-N. The full InChI is InChI=1S/C32H52O2/c1-20(33)22-18-21(22)19-32-13-7-8-24(32)23-9-10-26-29(4)14-12-27(34)28(2,3)25(29)11-15-31(26,6)30(23,5)16-17-32/h21-27,34H,7-19H2,1-6H3/t21-,22+,23?,24?,25?,26?,27-,29-,30+,31+,32+/m0/s1.

What are the key properties of 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone?

1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone has a molecular weight of 468.77 g/mol, XLogP of 7.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-2-[[(3aR,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl]cyclopropyl]ethanone is sourced from PubChem (CID 67702864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).