(2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid

C29H40N2O10 — CID 95372350

About (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid

(2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid (PubChem CID 95372350) has the molecular formula C29H40N2O10 and a molecular weight of 576.64 g/mol. Its IUPAC name is (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid
• PubChem CID: 95372350
• Molecular Formula: C29H40N2O10
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.27
• IUPAC Name: (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C29H40N2O10/c1-27-9-7-16(32)11-15(27)3-4-17-18-8-10-29(40,28(18,2)13-20(33)25(17)27)21(34)14-41-24(37)6-5-23(36)31-19(26(38)39)12-22(30)35/h11,17-20,25,33,40H,3-10,12-14H2,1-2H3,(H2,30,35)(H,31,36)(H,38,39)/t17-,18-,19-,20-,25+,27-,28-,29-/m0/s1
• InChIKey: OVUNGUJCNUVCGR-OZCIGDLKSA-N
• XLogP: 0.56
• TPSA: 210.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid (CID 95372350) is (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid?

The InChIKey is OVUNGUJCNUVCGR-OZCIGDLKSA-N. The full InChI is InChI=1S/C29H40N2O10/c1-27-9-7-16(32)11-15(27)3-4-17-18-8-10-29(40,28(18,2)13-20(33)25(17)27)21(34)14-41-24(37)6-5-23(36)31-19(26(38)39)12-22(30)35/h11,17-20,25,33,40H,3-10,12-14H2,1-2H3,(H2,30,35)(H,31,36)(H,38,39)/t17-,18-,19-,20-,25+,27-,28-,29-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid?

(2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid has a molecular weight of 576.64 g/mol, XLogP of 0.56, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[4-[2-[(8S,9S,10R,11S,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]-4-oxobutanoic acid is sourced from PubChem (CID 95372350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).