3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid

C37H46N2O9 — CID 124902170

About 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid

3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid (PubChem CID 124902170) has the molecular formula C37H46N2O9 and a molecular weight of 662.78 g/mol. Its IUPAC name is 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• PubChem CID: 124902170
• Molecular Formula: C37H46N2O9
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.32
• IUPAC Name: 3-[2-[[4-[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-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]5CC[C@@]43C)c2c1
• InChI: InChI=1S/C37H46N2O9/c1-35-14-10-22(40)18-21(35)4-6-25-27(35)11-15-36(2)28(25)12-16-37(36,46)30(41)20-48-32(43)9-8-31(42)38-17-13-24-26-19-23(47-3)5-7-29(26)39-33(24)34(44)45/h5,7,18-19,25,27-28,39,46H,4,6,8-17,20H2,1-3H3,(H,38,42)(H,44,45)/t25-,27-,28-,35+,36+,37+/m1/s1
• InChIKey: HPRGABOKAJZYKL-IZAOUDRISA-N
• XLogP: 4.69
• TPSA: 172.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid?

The IUPAC name of 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid (CID 124902170) is 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid.

What is the SMILES notation for 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid?

The canonical SMILES for 3-[2-[[4-[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-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]5CC[C@@]43C)c2c1.

What is the InChIKey of 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid?

The InChIKey is HPRGABOKAJZYKL-IZAOUDRISA-N. The full InChI is InChI=1S/C37H46N2O9/c1-35-14-10-22(40)18-21(35)4-6-25-27(35)11-15-36(2)28(25)12-16-37(36,46)30(41)20-48-32(43)9-8-31(42)38-17-13-24-26-19-23(47-3)5-7-29(26)39-33(24)34(44)45/h5,7,18-19,25,27-28,39,46H,4,6,8-17,20H2,1-3H3,(H,38,42)(H,44,45)/t25-,27-,28-,35+,36+,37+/m1/s1.

What are the key properties of 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid?

3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 662.78 g/mol, XLogP of 4.69, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]ethyl]-5-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 124902170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).