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

C34H43NO9 — CID 162849175

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

(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic acid (PubChem CID 162849175) has the molecular formula C34H43NO9 and a molecular weight of 609.72 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic acid
• PubChem CID: 162849175
• Molecular Formula: C34H43NO9
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.29
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic 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)N[C@H](C(=O)O)[C@H](O)c1ccccc1
• InChI: InChI=1S/C34H43NO9/c1-32-15-12-22(36)18-21(32)8-9-23-24(32)13-16-33(2)25(23)14-17-34(33,43)26(37)19-44-28(39)11-10-27(38)35-29(31(41)42)30(40)20-6-4-3-5-7-20/h3-7,18,23-25,29-30,40,43H,8-17,19H2,1-2H3,(H,35,38)(H,41,42)/t23-,24-,25-,29-,30+,32-,33+,34-/m0/s1
• InChIKey: NWOFFNFNWVQAQS-XLEVJZCKSA-N
• XLogP: 3.44
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic acid (CID 162849175) is (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic 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)N[C@H](C(=O)O)[C@H](O)c1ccccc1.

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

The InChIKey is NWOFFNFNWVQAQS-XLEVJZCKSA-N. The full InChI is InChI=1S/C34H43NO9/c1-32-15-12-22(36)18-21(32)8-9-23-24(32)13-16-33(2)25(23)14-17-34(33,43)26(37)19-44-28(39)11-10-27(38)35-29(31(41)42)30(40)20-6-4-3-5-7-20/h3-7,18,23-25,29-30,40,43H,8-17,19H2,1-2H3,(H,35,38)(H,41,42)/t23-,24-,25-,29-,30+,32-,33+,34-/m0/s1.

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

(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic acid has a molecular weight of 609.72 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13R,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]-3-phenylpropanoic acid is sourced from PubChem (CID 162849175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).