[(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate

C34H50N2O5 — CID 89056632

About [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate

[(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate (PubChem CID 89056632) has the molecular formula C34H50N2O5 and a molecular weight of 566.78 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate
• PubChem CID: 89056632
• Molecular Formula: C34H50N2O5
• Molecular Weight: 566.78 g/mol
• Exact Mass: 566.37
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate
• SMILES: C=C(CO)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N/OC(C)=O)C(C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C34H50N2O5/c1-21(18-37)24-10-15-34(19-35)17-16-32(6)25(29(24)34)8-9-27-30(4)13-12-28(36-41-23(3)39)31(5,20-40-22(2)38)26(30)11-14-33(27,32)7/h24-27,29,37H,1,8-18,20H2,2-7H3/b36-28-/t24-,25+,26+,27+,29+,30-,31?,32+,33+,34+/m0/s1
• InChIKey: IDTOIHKHRRPENG-DHVPUTFTSA-N
• XLogP: 6.60
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.78
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate (CID 89056632) is [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate is C=C(CO)[C@@H]1CC[C@]2(C#N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N/OC(C)=O)C(C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate?

The InChIKey is IDTOIHKHRRPENG-DHVPUTFTSA-N. The full InChI is InChI=1S/C34H50N2O5/c1-21(18-37)24-10-15-34(19-35)17-16-32(6)25(29(24)34)8-9-27-30(4)13-12-28(36-41-23(3)39)31(5,20-40-22(2)38)26(30)11-14-33(27,32)7/h24-27,29,37H,1,8-18,20H2,2-7H3/b36-28-/t24-,25+,26+,27+,29+,30-,31?,32+,33+,34+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate?

[(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate has a molecular weight of 566.78 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bS)-9-acetyloxyimino-3a-cyano-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate is sourced from PubChem (CID 89056632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).