[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate

C36H45NO10 — CID 4837717

About [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate

[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 4837717) has the molecular formula C36H45NO10 and a molecular weight of 651.75 g/mol. Its IUPAC name is [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 4837717
• Molecular Formula: C36H45NO10
• Molecular Weight: 651.75 g/mol
• Exact Mass: 651.30
• IUPAC Name: [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C
• InChI: InChI=1S/C36H45NO10/c1-4-46-33(44)27(17-21-5-8-23(38)9-6-21)37-30(42)11-12-31(43)47-20-29(41)36(45)16-14-26-25-10-7-22-18-24(39)13-15-34(22,2)32(25)28(40)19-35(26,36)3/h5-6,8-9,18,25-27,32,38,45H,4,7,10-17,19-20H2,1-3H3,(H,37,42)
• InChIKey: ARGSAHDGPPMQOI-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 173.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 4837717) is [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate is CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C.

What is the InChIKey of [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is ARGSAHDGPPMQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO10/c1-4-46-33(44)27(17-21-5-8-23(38)9-6-21)37-30(42)11-12-31(43)47-20-29(41)36(45)16-14-26-25-10-7-22-18-24(39)13-15-34(22,2)32(25)28(40)19-35(26,36)3/h5-6,8-9,18,25-27,32,38,45H,4,7,10-17,19-20H2,1-3H3,(H,37,42).

What are the key properties of [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate?

[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 651.75 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 4837717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).