5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide

C38H42ClN3O6 — CID 124904413

About 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide

5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide (PubChem CID 124904413) has the molecular formula C38H42ClN3O6 and a molecular weight of 672.22 g/mol. Its IUPAC name is 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide
• PubChem CID: 124904413
• Molecular Formula: C38H42ClN3O6
• Molecular Weight: 672.22 g/mol
• Exact Mass: 671.28
• IUPAC Name: 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide
• SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3[nH]c4ccc(Cl)cc4c3-c3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1
• InChI: InChI=1S/C38H42ClN3O6/c1-35-13-10-28-29(38(35,47)16-12-27(35)23-17-31(44)48-20-23)11-15-37(46)19-25(43)9-14-36(28,37)21-40-42-34(45)33-32(22-5-3-2-4-6-22)26-18-24(39)7-8-30(26)41-33/h2-8,17-18,21,25,27-29,41,43,46-47H,9-16,19-20H2,1H3,(H,42,45)/b40-21-/t25-,27+,28+,29-,35-,36+,37+,38+/m1/s1
• InChIKey: DSFGYHDOOABSRG-QXQCLGBHSA-N
• XLogP: 5.92
• TPSA: 144.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.22
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide (CID 124904413) is 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)c3[nH]c4ccc(Cl)cc4c3-c3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1.

What is the InChIKey of 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide?

The InChIKey is DSFGYHDOOABSRG-QXQCLGBHSA-N. The full InChI is InChI=1S/C38H42ClN3O6/c1-35-13-10-28-29(38(35,47)16-12-27(35)23-17-31(44)48-20-23)11-15-37(46)19-25(43)9-14-36(28,37)21-40-42-34(45)33-32(22-5-3-2-4-6-22)26-18-24(39)7-8-30(26)41-33/h2-8,17-18,21,25,27-29,41,43,46-47H,9-16,19-20H2,1H3,(H,42,45)/b40-21-/t25-,27+,28+,29-,35-,36+,37+,38+/m1/s1.

What are the key properties of 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide?

5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide has a molecular weight of 672.22 g/mol, XLogP of 5.92, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-phenyl-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 124904413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).