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

C34H52N2O5 — CID 172918791

About [(1R,3aS,5aR,5bR,7aR,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 172918791) has the molecular formula C34H52N2O5 and a molecular weight of 568.80 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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: 172918791
• Molecular Formula: C34H52N2O5
• Molecular Weight: 568.80 g/mol
• Exact Mass: 568.39
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=NOC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C34H52N2O5/c1-21(2)24-11-16-34(19-35-39)18-17-32(7)25(29(24)34)9-10-27-30(5)14-13-28(36-41-23(4)38)31(6,20-40-22(3)37)26(30)12-15-33(27,32)8/h19,24-27,29,39H,1,9-18,20H2,2-8H3/b35-19+,36-28?/t24-,25+,26+,27+,29+,30-,31-,32+,33+,34+/m0/s1
• InChIKey: ANQGDWWIYUEFMK-RWHONFGRSA-N
• XLogP: 7.57
• TPSA: 97.55 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	568.80
LogP ≤ 5	7.57
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_1', '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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-8-yl]methyl acetate (CID 172918791) is [(1R,3aS,5aR,5bR,7aR,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=NOC(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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 ANQGDWWIYUEFMK-RWHONFGRSA-N. The full InChI is InChI=1S/C34H52N2O5/c1-21(2)24-11-16-34(19-35-39)18-17-32(7)25(29(24)34)9-10-27-30(5)14-13-28(36-41-23(4)38)31(6,20-40-22(3)37)26(30)12-15-33(27,32)8/h19,24-27,29,39H,1,9-18,20H2,2-8H3/b35-19+,36-28?/t24-,25+,26+,27+,29+,30-,31-,32+,33+,34+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 568.80 g/mol, XLogP of 7.57, 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,8S,11aR,11bR,13aR,13bR)-9-acetyloxyimino-3a-[(E)-hydroxyiminomethyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-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 172918791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).