(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C34H41NO10 — CID 163081479

About (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 163081479) has the molecular formula C34H41NO10 and a molecular weight of 623.70 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 163081479
• Molecular Formula: C34H41NO10
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.27
• IUPAC Name: (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[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/C34H41NO10/c1-32-14-12-21(36)16-20(32)8-9-22-23-13-15-34(44,33(23,2)17-24(37)28(22)32)25(38)18-45-27(40)11-10-26(39)35-29(31(42)43)30(41)19-6-4-3-5-7-19/h3-7,16,22-23,28-30,41,44H,8-15,17-18H2,1-2H3,(H,35,39)(H,42,43)/t22-,23+,28-,29-,30+,32-,33+,34-/m0/s1
• InChIKey: ATBUFJDZMRCVPQ-OOWFFOIPSA-N
• XLogP: 2.62
• TPSA: 184.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 163081479) is (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[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,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[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,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is ATBUFJDZMRCVPQ-OOWFFOIPSA-N. The full InChI is InChI=1S/C34H41NO10/c1-32-14-12-21(36)16-20(32)8-9-22-23-13-15-34(44,33(23,2)17-24(37)28(22)32)25(38)18-45-27(40)11-10-26(39)35-29(31(42)43)30(41)19-6-4-3-5-7-19/h3-7,16,22-23,28-30,41,44H,8-15,17-18H2,1-2H3,(H,35,39)(H,42,43)/t22-,23+,28-,29-,30+,32-,33+,34-/m0/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 623.70 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 163081479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).