(4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide

C37H50N2O5 — CID 137147455

About (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide

(4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide (PubChem CID 137147455) has the molecular formula C37H50N2O5 and a molecular weight of 602.82 g/mol. Its IUPAC name is (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide.

Molecular Properties

• Compound Name: (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide
• PubChem CID: 137147455
• Molecular Formula: C37H50N2O5
• Molecular Weight: 602.82 g/mol
• Exact Mass: 602.37
• IUPAC Name: (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide
• SMILES: C[C@H](CCC(=O)Nc1ccc(/N=C/c2ccc(O)cc2O)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/C37H50N2O5/c1-22(4-15-35(44)39-26-9-7-25(8-10-26)38-21-23-5-11-27(40)19-33(23)42)30-13-14-31-29-12-6-24-18-28(41)16-17-36(24,2)32(29)20-34(43)37(30,31)3/h5,7-11,19,21-22,24,28-32,34,40-43H,4,6,12-18,20H2,1-3H3,(H,39,44)/b38-21+/t22-,24-,28-,29+,30-,31+,32+,34+,36+,37-/m1/s1
• InChIKey: SWGNQYSOUWVSCF-MYEMORACSA-N
• XLogP: 7.19
• TPSA: 122.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.82
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide?

The IUPAC name of (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide (CID 137147455) is (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide.

What is the SMILES notation for (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide?

The canonical SMILES for (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide is C[C@H](CCC(=O)Nc1ccc(/N=C/c2ccc(O)cc2O)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)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide?

The InChIKey is SWGNQYSOUWVSCF-MYEMORACSA-N. The full InChI is InChI=1S/C37H50N2O5/c1-22(4-15-35(44)39-26-9-7-25(8-10-26)38-21-23-5-11-27(40)19-33(23)42)30-13-14-31-29-12-6-24-18-28(41)16-17-36(24,2)32(29)20-34(43)37(30,31)3/h5,7-11,19,21-22,24,28-32,34,40-43H,4,6,12-18,20H2,1-3H3,(H,39,44)/b38-21+/t22-,24-,28-,29+,30-,31+,32+,34+,36+,37-/m1/s1.

What are the key properties of (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide?

(4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide has a molecular weight of 602.82 g/mol, XLogP of 7.19, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-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]-N-[4-[(2,4-dihydroxyphenyl)methylideneamino]phenyl]pentanamide is sourced from PubChem (CID 137147455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).