(4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C37H49BrN2O4 — CID 137147454

About (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 137147454) has the molecular formula C37H49BrN2O4 and a molecular weight of 665.71 g/mol. Its IUPAC name is (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 137147454
• Molecular Formula: C37H49BrN2O4
• Molecular Weight: 665.71 g/mol
• Exact Mass: 664.29
• IUPAC Name: (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: C[C@H](CCC(=O)Nc1ccc(/N=C/c2cc(Br)ccc2O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C37H49BrN2O4/c1-22(4-15-35(44)40-27-9-7-26(8-10-27)39-21-23-18-25(38)6-14-33(23)42)30-12-13-31-29-11-5-24-19-28(41)16-17-36(24,2)32(29)20-34(43)37(30,31)3/h6-10,14,18,21-22,24,28-32,34,41-43H,4-5,11-13,15-17,19-20H2,1-3H3,(H,40,44)/b39-21+/t22-,24-,28-,29+,30-,31+,32+,34+,36+,37-/m1/s1
• InChIKey: DLTFQZHIFMXINC-JVOMSSTLSA-N
• XLogP: 8.25
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 137147454) is (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@H](CCC(=O)Nc1ccc(/N=C/c2cc(Br)ccc2O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is DLTFQZHIFMXINC-JVOMSSTLSA-N. The full InChI is InChI=1S/C37H49BrN2O4/c1-22(4-15-35(44)40-27-9-7-26(8-10-27)39-21-23-18-25(38)6-14-33(23)42)30-12-13-31-29-11-5-24-19-28(41)16-17-36(24,2)32(29)20-34(43)37(30,31)3/h6-10,14,18,21-22,24,28-32,34,41-43H,4-5,11-13,15-17,19-20H2,1-3H3,(H,40,44)/b39-21+/t22-,24-,28-,29+,30-,31+,32+,34+,36+,37-/m1/s1.

What are the key properties of (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

(4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 665.71 g/mol, XLogP of 8.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 137147454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).