(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid

C34H51NO6 — CID 89056598

About (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid (PubChem CID 89056598) has the molecular formula C34H51NO6 and a molecular weight of 569.78 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid
• PubChem CID: 89056598
• Molecular Formula: C34H51NO6
• Molecular Weight: 569.78 g/mol
• Exact Mass: 569.37
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)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/C34H51NO6/c1-20(2)23-11-16-34(29(38)39)18-17-32(7)24(28(23)34)9-10-26-30(5)14-13-27(35-41-22(4)37)31(6,19-40-21(3)36)25(30)12-15-33(26,32)8/h23-26,28H,1,9-19H2,2-8H3,(H,38,39)/b35-27-/t23-,24+,25+,26+,28+,30-,31?,32+,33+,34-/m0/s1
• InChIKey: MPBQGPWJFSOYJS-CHPRZUPVSA-N
• XLogP: 7.19
• TPSA: 102.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.78
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid (CID 89056598) is (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)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,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid?

The InChIKey is MPBQGPWJFSOYJS-CHPRZUPVSA-N. The full InChI is InChI=1S/C34H51NO6/c1-20(2)23-11-16-34(29(38)39)18-17-32(7)24(28(23)34)9-10-26-30(5)14-13-27(35-41-22(4)37)31(6,19-40-21(3)36)25(30)12-15-33(26,32)8/h23-26,28H,1,9-19H2,2-8H3,(H,38,39)/b35-27-/t23-,24+,25+,26+,28+,30-,31?,32+,33+,34-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid?

(1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid has a molecular weight of 569.78 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9Z,11aR,11bR,13aR,13bR)-9-acetyloxyimino-8-(acetyloxymethyl)-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]chrysene-3a-carboxylic acid is sourced from PubChem (CID 89056598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).