4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide

C41H56N2O6 — CID 157289922

About 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide

4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide (PubChem CID 157289922) has the molecular formula C41H56N2O6 and a molecular weight of 672.91 g/mol. Its IUPAC name is 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide
• PubChem CID: 157289922
• Molecular Formula: C41H56N2O6
• Molecular Weight: 672.91 g/mol
• Exact Mass: 672.41
• IUPAC Name: 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide
• SMILES: C[C@H](CCC(=O)NCc1ccc(C(=O)CCc2ccc(C(=O)NO)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C41H56N2O6/c1-25(32-14-15-33-38-34(19-21-41(32,33)3)40(2)20-18-31(44)22-30(40)23-36(38)46)4-17-37(47)42-24-27-7-10-28(11-8-27)35(45)16-9-26-5-12-29(13-6-26)39(48)43-49/h5-8,10-13,25,30-34,36,38,44,46,49H,4,9,14-24H2,1-3H3,(H,42,47)(H,43,48)/t25-,30+,31-,32-,33+,34+,36+,38+,40+,41-/m1/s1
• InChIKey: LVQDVEWYWHAOKY-NIOCMLQLSA-N
• XLogP: 6.64
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.91
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide?

The IUPAC name of 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide (CID 157289922) is 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide is C[C@H](CCC(=O)NCc1ccc(C(=O)CCc2ccc(C(=O)NO)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide?

The InChIKey is LVQDVEWYWHAOKY-NIOCMLQLSA-N. The full InChI is InChI=1S/C41H56N2O6/c1-25(32-14-15-33-38-34(19-21-41(32,33)3)40(2)20-18-31(44)22-30(40)23-36(38)46)4-17-37(47)42-24-27-7-10-28(11-8-27)35(45)16-9-26-5-12-29(13-6-26)39(48)43-49/h5-8,10-13,25,30-34,36,38,44,46,49H,4,9,14-24H2,1-3H3,(H,42,47)(H,43,48)/t25-,30+,31-,32-,33+,34+,36+,38+,40+,41-/m1/s1.

What are the key properties of 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide?

4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide has a molecular weight of 672.91 g/mol, XLogP of 6.64, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide is sourced from PubChem (CID 157289922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).