(2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid

C31H45NO10 — CID 99570691

About (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid

(2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 99570691) has the molecular formula C31H45NO10 and a molecular weight of 591.70 g/mol. Its IUPAC name is (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid
• PubChem CID: 99570691
• Molecular Formula: C31H45NO10
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.30
• IUPAC Name: (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-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]3[C@H](O)C[C@@]21C)[C@@H](O)C(=O)O
• InChI: InChI=1S/C31H45NO10/c1-28(2,26(38)27(39)40)16-32-23(36)7-8-24(37)42-15-22(35)31(41)12-10-20-19-6-5-17-13-18(33)9-11-29(17,3)25(19)21(34)14-30(20,31)4/h13,19-21,25-26,34,38,41H,5-12,14-16H2,1-4H3,(H,32,36)(H,39,40)/t19-,20-,21+,25+,26-,29-,30-,31-/m0/s1
• InChIKey: RVKXSEZVPIPQIO-GFPLQCRVSA-N
• XLogP: 1.70
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid?

The IUPAC name of (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid (CID 99570691) is (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid?

The canonical SMILES for (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-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]3[C@H](O)C[C@@]21C)[C@@H](O)C(=O)O.

What is the InChIKey of (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid?

The InChIKey is RVKXSEZVPIPQIO-GFPLQCRVSA-N. The full InChI is InChI=1S/C31H45NO10/c1-28(2,26(38)27(39)40)16-32-23(36)7-8-24(37)42-15-22(35)31(41)12-10-20-19-6-5-17-13-18(33)9-11-29(17,3)25(19)21(34)14-30(20,31)4/h13,19-21,25-26,34,38,41H,5-12,14-16H2,1-4H3,(H,32,36)(H,39,40)/t19-,20-,21+,25+,26-,29-,30-,31-/m0/s1.

What are the key properties of (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid?

(2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 591.70 g/mol, XLogP of 1.70, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[[4-[2-[(8S,9S,10R,11R,13S,14S,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]-2-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 99570691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).