2-[[4-[2-[(10R,13S,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

C34H41NO9 — CID 44662611

About 2-[[4-[2-[(10R,13S,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

2-[[4-[2-[(10R,13S,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 44662611) has the molecular formula C34H41NO9 and a molecular weight of 607.70 g/mol. Its IUPAC name is 2-[[4-[2-[(10R,13S,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: 2-[[4-[2-[(10R,13S,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: 44662611
• Molecular Formula: C34H41NO9
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.28
• IUPAC Name: 2-[[4-[2-[(10R,13S,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=C1CCC1C2C(=O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C34H41NO9/c1-32-14-12-22(36)17-21(32)8-9-23-24-13-15-34(43,33(24,2)18-26(37)30(23)32)27(38)19-44-29(40)11-10-28(39)35-25(31(41)42)16-20-6-4-3-5-7-20/h3-7,17,23-25,30,43H,8-16,18-19H2,1-2H3,(H,35,39)(H,41,42)/t23?,24?,25?,30?,32-,33-,34-/m0/s1
• InChIKey: MUABOYHSDXKSFL-UAWXKJHTSA-N
• XLogP: 3.13
• TPSA: 164.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(10R,13S,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 2-[[4-[2-[(10R,13S,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 44662611) is 2-[[4-[2-[(10R,13S,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 2-[[4-[2-[(10R,13S,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 2-[[4-[2-[(10R,13S,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=C1CCC1C2C(=O)C[C@@]2(C)C1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[4-[2-[(10R,13S,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 MUABOYHSDXKSFL-UAWXKJHTSA-N. The full InChI is InChI=1S/C34H41NO9/c1-32-14-12-22(36)17-21(32)8-9-23-24-13-15-34(43,33(24,2)18-26(37)30(23)32)27(38)19-44-29(40)11-10-28(39)35-25(31(41)42)16-20-6-4-3-5-7-20/h3-7,17,23-25,30,43H,8-16,18-19H2,1-2H3,(H,35,39)(H,41,42)/t23?,24?,25?,30?,32-,33-,34-/m0/s1.

What are the key properties of 2-[[4-[2-[(10R,13S,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?

2-[[4-[2-[(10R,13S,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 607.70 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(10R,13S,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 44662611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).