methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate

C33H42N2O7 — CID 162868580

About methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate

methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate (PubChem CID 162868580) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
• PubChem CID: 162868580
• Molecular Formula: C33H42N2O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.30
• IUPAC Name: methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate
• SMILES: C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5ccc(O)c(O)c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@]21C
• InChI: InChI=1S/C33H42N2O7/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-42-19-29(38)34-26(30(39)41-4)16-20-6-9-27(36)28(37)17-20/h1,6,9,17-18,23-26,36-37,40H,7-8,10-16,19H2,2-4H3,(H,34,38)/t23-,24-,25+,26+,31-,32+,33+/m0/s1
• InChIKey: BNCPOOPUSRHSRB-ZWPYZWDMSA-N
• XLogP: 4.00
• TPSA: 137.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?

The IUPAC name of methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate (CID 162868580) is methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?

The canonical SMILES for methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate is C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5ccc(O)c(O)c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@]21C.

What is the InChIKey of methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?

The InChIKey is BNCPOOPUSRHSRB-ZWPYZWDMSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-42-19-29(38)34-26(30(39)41-4)16-20-6-9-27(36)28(37)17-20/h1,6,9,17-18,23-26,36-37,40H,7-8,10-16,19H2,2-4H3,(H,34,38)/t23-,24-,25+,26+,31-,32+,33+/m0/s1.

What are the key properties of methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate?

methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate has a molecular weight of 578.71 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(8S,9S,10R,13R,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]propanoate is sourced from PubChem (CID 162868580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).