(2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid

C31H45NO9 — CID 124901352

About (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid

(2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid (PubChem CID 124901352) has the molecular formula C31H45NO9 and a molecular weight of 575.70 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid
• PubChem CID: 124901352
• Molecular Formula: C31H45NO9
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.31
• IUPAC Name: (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@H](O)C(=O)O
• InChI: InChI=1S/C31H45NO9/c1-28(2,26(37)27(38)39)17-32-24(35)7-8-25(36)41-16-23(34)31(40)14-11-22-20-6-5-18-15-19(33)9-12-29(18,3)21(20)10-13-30(22,31)4/h15,20-22,26,37,40H,5-14,16-17H2,1-4H3,(H,32,35)(H,38,39)/t20-,21-,22-,26-,29+,30+,31+/m1/s1
• InChIKey: MMZHKHGTQIESKL-YIWCOXMHSA-N
• XLogP: 2.73
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid?

The IUPAC name of (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid (CID 124901352) is (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid is CC(C)(CNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)[C@H](O)C(=O)O.

What is the InChIKey of (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid?

The InChIKey is MMZHKHGTQIESKL-YIWCOXMHSA-N. The full InChI is InChI=1S/C31H45NO9/c1-28(2,26(37)27(38)39)17-32-24(35)7-8-25(36)41-16-23(34)31(40)14-11-22-20-6-5-18-15-19(33)9-12-29(18,3)21(20)10-13-30(22,31)4/h15,20-22,26,37,40H,5-14,16-17H2,1-4H3,(H,32,35)(H,38,39)/t20-,21-,22-,26-,29+,30+,31+/m1/s1.

What are the key properties of (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid?

(2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid has a molecular weight of 575.70 g/mol, XLogP of 2.73, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-4-[[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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 124901352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).