[(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate

C33H54O5 — CID 11944896

About [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate

[(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate (PubChem CID 11944896) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate.

Molecular Properties

• Compound Name: [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate
• PubChem CID: 11944896
• Molecular Formula: C33H54O5
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.40
• IUPAC Name: [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate
• SMILES: CC(=O)OC[C@@]12CC[C@H]([C@H](C)O)[C@H]1[C@@H]1CC[C@@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C33H54O5/c1-20(34)23-11-16-33(19-37-21(2)35)18-17-31(7)24(28(23)33)9-10-26-30(6)14-13-27(38-22(3)36)29(4,5)25(30)12-15-32(26,31)8/h20,23-28,34H,9-19H2,1-8H3/t20-,23+,24-,25-,26+,27-,28-,30+,31+,32-,33-/m0/s1
• InChIKey: IUQPAQMFNLKSPB-ZOYJMSTMSA-N
• XLogP: 6.94
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate?

The IUPAC name of [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate (CID 11944896) is [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate.

What is the SMILES notation for [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate?

The canonical SMILES for [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate is CC(=O)OC[C@@]12CC[C@H]([C@H](C)O)[C@H]1[C@@H]1CC[C@@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate?

The InChIKey is IUQPAQMFNLKSPB-ZOYJMSTMSA-N. The full InChI is InChI=1S/C33H54O5/c1-20(34)23-11-16-33(19-37-21(2)35)18-17-31(7)24(28(23)33)9-10-26-30(6)14-13-27(38-22(3)36)29(4,5)25(30)12-15-32(26,31)8/h20,23-28,34H,9-19H2,1-8H3/t20-,23+,24-,25-,26+,27-,28-,30+,31+,32-,33-/m0/s1.

What are the key properties of [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate?

[(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate has a molecular weight of 530.79 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-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 acetate is sourced from PubChem (CID 11944896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).