(2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C38H47N3O9 — CID 96545179

About (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 96545179) has the molecular formula C38H47N3O9 and a molecular weight of 689.81 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 96545179
• Molecular Formula: C38H47N3O9
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.33
• IUPAC Name: (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic 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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C38H47N3O9/c1-36-14-11-24(42)18-23(36)7-8-26-27(36)12-15-37(2)28(26)13-16-38(37,49)31(43)21-50-34(46)10-9-32(44)40-20-33(45)41-30(35(47)48)17-22-19-39-29-6-4-3-5-25(22)29/h3-6,18-19,26-28,30,39,49H,7-17,20-21H2,1-2H3,(H,40,44)(H,41,45)(H,47,48)/t26-,27+,28+,30+,36+,37+,38+/m1/s1
• InChIKey: JSQRMXTWGNYVKY-NUTNHOBCSA-N
• XLogP: 3.55
• TPSA: 191.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 96545179) is (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic 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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is JSQRMXTWGNYVKY-NUTNHOBCSA-N. The full InChI is InChI=1S/C38H47N3O9/c1-36-14-11-24(42)18-23(36)7-8-26-27(36)12-15-37(2)28(26)13-16-38(37,49)31(43)21-50-34(46)10-9-32(44)40-20-33(45)41-30(35(47)48)17-22-19-39-29-6-4-3-5-25(22)29/h3-6,18-19,26-28,30,39,49H,7-17,20-21H2,1-2H3,(H,40,44)(H,41,45)(H,47,48)/t26-,27+,28+,30+,36+,37+,38+/m1/s1.

What are the key properties of (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 689.81 g/mol, XLogP of 3.55, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[4-[2-[(8R,9S,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]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 96545179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).