(2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid

C28H37NO9S — CID 124900928

About (2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid

(2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid (PubChem CID 124900928) has the molecular formula C28H37NO9S and a molecular weight of 563.67 g/mol. Its IUPAC name is (2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid
• PubChem CID: 124900928
• Molecular Formula: C28H37NO9S
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.22
• IUPAC Name: (2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic 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](CS)C(=O)O
• InChI: InChI=1S/C28H37NO9S/c1-26-9-7-16(30)11-15(26)3-4-17-18-8-10-28(37,27(18,2)12-20(31)24(17)26)21(32)13-38-23(34)6-5-22(33)29-19(14-39)25(35)36/h11,17-19,24,37,39H,3-10,12-14H2,1-2H3,(H,29,33)(H,35,36)/t17-,18-,19+,24+,26+,27+,28+/m1/s1
• InChIKey: LRGJJVGQFYZUIF-YOKJKQSISA-N
• XLogP: 1.82
• TPSA: 164.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid (CID 124900928) is (2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid.

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

The canonical SMILES for (2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic 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](CS)C(=O)O.

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

The InChIKey is LRGJJVGQFYZUIF-YOKJKQSISA-N. The full InChI is InChI=1S/C28H37NO9S/c1-26-9-7-16(30)11-15(26)3-4-17-18-8-10-28(37,27(18,2)12-20(31)24(17)26)21(32)13-38-23(34)6-5-22(33)29-19(14-39)25(35)36/h11,17-19,24,37,39H,3-10,12-14H2,1-2H3,(H,29,33)(H,35,36)/t17-,18-,19+,24+,26+,27+,28+/m1/s1.

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

(2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid has a molecular weight of 563.67 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[2-[(8R,9R,10R,13S,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-sulfanylpropanoic acid is sourced from PubChem (CID 124900928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).