3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid

C37H46N2O10 — CID 124920182

About 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid

3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid (PubChem CID 124920182) has the molecular formula C37H46N2O10 and a molecular weight of 678.78 g/mol. Its IUPAC name is 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• PubChem CID: 124920182
• Molecular Formula: C37H46N2O10
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.32
• IUPAC Name: 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• SMILES: COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@@]43C)c2c1
• InChI: InChI=1S/C37H46N2O10/c1-35-13-10-21(40)16-20(35)4-6-24-26-11-14-37(47,36(26,2)18-28(41)32(24)35)29(42)19-49-31(44)9-8-30(43)38-15-12-23-25-17-22(48-3)5-7-27(25)39-33(23)34(45)46/h5,7,16-17,24,26,28,32,39,41,47H,4,6,8-15,18-19H2,1-3H3,(H,38,43)(H,45,46)/t24-,26+,28-,32-,35-,36-,37-/m0/s1
• InChIKey: IDYPHOUSCUFIAJ-ABOAIXJNSA-N
• XLogP: 3.66
• TPSA: 192.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid (CID 124920182) is 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid is COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5[C@@H](O)C[C@@]43C)c2c1.

What is the InChIKey of 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid?

The InChIKey is IDYPHOUSCUFIAJ-ABOAIXJNSA-N. The full InChI is InChI=1S/C37H46N2O10/c1-35-13-10-21(40)16-20(35)4-6-24-26-11-14-37(47,36(26,2)18-28(41)32(24)35)29(42)19-49-31(44)9-8-30(43)38-15-12-23-25-17-22(48-3)5-7-27(25)39-33(23)34(45)46/h5,7,16-17,24,26,28,32,39,41,47H,4,6,8-15,18-19H2,1-3H3,(H,38,43)(H,45,46)/t24-,26+,28-,32-,35-,36-,37-/m0/s1.

What are the key properties of 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid?

3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 678.78 g/mol, XLogP of 3.66, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]ethyl]-5-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 124920182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).