(3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid

C41H56N2O9 — CID 124507203

About (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid

(3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid (PubChem CID 124507203) has the molecular formula C41H56N2O9 and a molecular weight of 720.90 g/mol. Its IUPAC name is (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid
• PubChem CID: 124507203
• Molecular Formula: C41H56N2O9
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.40
• IUPAC Name: (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC[C@@H](CC(=O)O)c1ccccc1
• InChI: InChI=1S/C41H56N2O9/c1-39-19-16-30(44)24-29(39)12-13-31-32(39)17-20-40(2)33(31)18-21-41(40,51)34(45)26-52-38(50)15-14-36(47)42-22-8-4-7-11-35(46)43-25-28(23-37(48)49)27-9-5-3-6-10-27/h3,5-6,9-10,24,28,31-33,51H,4,7-8,11-23,25-26H2,1-2H3,(H,42,47)(H,43,46)(H,48,49)/t28-,31-,32-,33+,39+,40+,41+/m1/s1
• InChIKey: ZXUPZKALWACUFH-WIADOFQISA-N
• XLogP: 5.19
• TPSA: 176.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid?

The IUPAC name of (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid (CID 124507203) is (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid.

What is the SMILES notation for (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid?

The canonical SMILES for (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NC[C@@H](CC(=O)O)c1ccccc1.

What is the InChIKey of (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid?

The InChIKey is ZXUPZKALWACUFH-WIADOFQISA-N. The full InChI is InChI=1S/C41H56N2O9/c1-39-19-16-30(44)24-29(39)12-13-31-32(39)17-20-40(2)33(31)18-21-41(40,51)34(45)26-52-38(50)15-14-36(47)42-22-8-4-7-11-35(46)43-25-28(23-37(48)49)27-9-5-3-6-10-27/h3,5-6,9-10,24,28,31-33,51H,4,7-8,11-23,25-26H2,1-2H3,(H,42,47)(H,43,46)(H,48,49)/t28-,31-,32-,33+,39+,40+,41+/m1/s1.

What are the key properties of (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid?

(3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid has a molecular weight of 720.90 g/mol, XLogP of 5.19, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[6-[[4-[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-phenylbutanoic acid is sourced from PubChem (CID 124507203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).