[2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate

C33H41NO9 — CID 163081742

About [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate

[2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate (PubChem CID 163081742) has the molecular formula C33H41NO9 and a molecular weight of 595.69 g/mol. Its IUPAC name is [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
• PubChem CID: 163081742
• Molecular Formula: C33H41NO9
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.28
• IUPAC Name: [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
• 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)NCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C33H41NO9/c1-31-12-9-21(35)16-20(31)4-5-22-23-10-13-33(42,32(23,2)17-26(38)30(22)31)27(39)18-43-29(41)8-7-28(40)34-14-11-19-3-6-24(36)25(37)15-19/h3,6,15-16,22-23,30,36-37,42H,4-5,7-14,17-18H2,1-2H3,(H,34,40)/t22-,23-,30+,31+,32-,33+/m1/s1
• InChIKey: LRXUOKVWMAAERM-YYHXBEEPSA-N
• XLogP: 3.09
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?

The IUPAC name of [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate (CID 163081742) is [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate.

What is the SMILES notation for [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?

The canonical SMILES for [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate 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)NCCc1ccc(O)c(O)c1.

What is the InChIKey of [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?

The InChIKey is LRXUOKVWMAAERM-YYHXBEEPSA-N. The full InChI is InChI=1S/C33H41NO9/c1-31-12-9-21(35)16-20(31)4-5-22-23-10-13-33(42,32(23,2)17-26(38)30(22)31)27(39)18-43-29(41)8-7-28(40)34-14-11-19-3-6-24(36)25(37)15-19/h3,6,15-16,22-23,30,36-37,42H,4-5,7-14,17-18H2,1-2H3,(H,34,40)/t22-,23-,30+,31+,32-,33+/m1/s1.

What are the key properties of [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?

[2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate has a molecular weight of 595.69 g/mol, XLogP of 3.09, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8R,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-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 163081742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).