[2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate

C39H54N2O9 — CID 124507190

About [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate

[2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate (PubChem CID 124507190) has the molecular formula C39H54N2O9 and a molecular weight of 694.87 g/mol. Its IUPAC name is [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate
• PubChem CID: 124507190
• Molecular Formula: C39H54N2O9
• Molecular Weight: 694.87 g/mol
• Exact Mass: 694.38
• IUPAC Name: [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate
• 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)NCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C39H54N2O9/c1-37-17-13-27(42)23-26(37)8-9-28-29(37)14-18-38(2)30(28)15-19-39(38,49)33(45)24-50-36(48)12-11-35(47)40-20-5-3-4-6-34(46)41-21-16-25-7-10-31(43)32(44)22-25/h7,10,22-23,28-30,43-44,49H,3-6,8-9,11-21,24H2,1-2H3,(H,40,47)(H,41,46)/t28-,29-,30-,37+,38+,39+/m1/s1
• InChIKey: WGHFGHYPJUVVDL-QMPPHMLZSA-N
• XLogP: 4.59
• TPSA: 179.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.87
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate?

The IUPAC name of [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate (CID 124507190) is [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate.

What is the SMILES notation for [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate?

The canonical SMILES for [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate 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)NCCc1ccc(O)c(O)c1.

What is the InChIKey of [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate?

The InChIKey is WGHFGHYPJUVVDL-QMPPHMLZSA-N. The full InChI is InChI=1S/C39H54N2O9/c1-37-17-13-27(42)23-26(37)8-9-28-29(37)14-18-38(2)30(28)15-19-39(38,49)33(45)24-50-36(48)12-11-35(47)40-20-5-3-4-6-34(46)41-21-16-25-7-10-31(43)32(44)22-25/h7,10,22-23,28-30,43-44,49H,3-6,8-9,11-21,24H2,1-2H3,(H,40,47)(H,41,46)/t28-,29-,30-,37+,38+,39+/m1/s1.

What are the key properties of [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate?

[2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate has a molecular weight of 694.87 g/mol, XLogP of 4.59, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8R,9R,10R,13S,14R,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-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 124507190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).