[2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

C37H46N2O8 — CID 44660946

About [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

[2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 44660946) has the molecular formula C37H46N2O8 and a molecular weight of 646.78 g/mol. Its IUPAC name is [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 44660946
• Molecular Formula: C37H46N2O8
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.33
• IUPAC Name: [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C37H46N2O8/c1-35-15-12-24(40)19-23(35)8-9-26-27(35)13-16-36(2)28(26)14-17-37(36,45)31(41)21-47-33(43)11-10-32(42)39-30(34(44)46-3)18-22-20-38-29-7-5-4-6-25(22)29/h4-7,19-20,26-28,30,38,45H,8-18,21H2,1-3H3,(H,39,42)/t26?,27?,28?,30?,35-,36-,37-/m0/s1
• InChIKey: IBVOOZDRGGOZSS-CKHUCFSESA-N
• XLogP: 4.52
• TPSA: 151.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 44660946) is [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is IBVOOZDRGGOZSS-CKHUCFSESA-N. The full InChI is InChI=1S/C37H46N2O8/c1-35-15-12-24(40)19-23(35)8-9-26-27(35)13-16-36(2)28(26)14-17-37(36,45)31(41)21-47-33(43)11-10-32(42)39-30(34(44)46-3)18-22-20-38-29-7-5-4-6-25(22)29/h4-7,19-20,26-28,30,38,45H,8-18,21H2,1-3H3,(H,39,42)/t26?,27?,28?,30?,35-,36-,37-/m0/s1.

What are the key properties of [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

[2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 646.78 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10R,13S,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-[[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 44660946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).