(1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C36H52N4O2 — CID 56951343

About (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

(1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 56951343) has the molecular formula C36H52N4O2 and a molecular weight of 572.84 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 56951343
• Molecular Formula: C36H52N4O2
• Molecular Weight: 572.84 g/mol
• Exact Mass: 572.41
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)N/N=C/c3cccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C36H52N4O2/c1-23(2)25-12-17-36(31(41)39-38-22-24-9-8-20-37-21-24)19-18-34(6)26(30(25)36)10-11-28-33(5)15-14-29(40-42)32(3,4)27(33)13-16-35(28,34)7/h8-9,20-22,25-28,30,42H,1,10-19H2,2-7H3,(H,39,41)/b38-22+,40-29+/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1
• InChIKey: DWRHMOUUHBTOSJ-SQKCFFRMSA-N
• XLogP: 8.02
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.84
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 56951343) is (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is C=C(C)[C@@H]1CC[C@]2(C(=O)N/N=C/c3cccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is DWRHMOUUHBTOSJ-SQKCFFRMSA-N. The full InChI is InChI=1S/C36H52N4O2/c1-23(2)25-12-17-36(31(41)39-38-22-24-9-8-20-37-21-24)19-18-34(6)26(30(25)36)10-11-28-33(5)15-14-29(40-42)32(3,4)27(33)13-16-35(28,34)7/h8-9,20-22,25-28,30,42H,1,10-19H2,2-7H3,(H,39,41)/b38-22+,40-29+/t25-,26+,27-,28+,30+,33-,34+,35+,36-/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

(1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 572.84 g/mol, XLogP of 8.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[(E)-pyridin-3-ylmethylideneamino]-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 56951343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).