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

C33H44N2O9 — CID 99570805

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

methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 99570805) has the molecular formula C33H44N2O9 and a molecular weight of 612.72 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
• PubChem CID: 99570805
• Molecular Formula: C33H44N2O9
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.30
• IUPAC Name: methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate
• SMILES: COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]([C@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1
• InChI: InChI=1S/C33H44N2O9/c1-31-12-10-21(35-44-18-28(40)34-25(30(41)43-3)14-19-4-7-22(37)8-5-19)15-20(31)6-9-23-24-11-13-33(42,27(39)17-36)32(24,2)16-26(38)29(23)31/h4-5,7-8,15,23-26,29,36-38,42H,6,9-14,16-18H2,1-3H3,(H,34,40)/b35-21+/t23-,24-,25+,26+,29+,31-,32-,33-/m0/s1
• InChIKey: DTUAOVYKPDCWLH-IVLYBHESSA-N
• XLogP: 2.19
• TPSA: 174.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 99570805) is methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate.

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

The canonical SMILES for methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]([C@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1.

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

The InChIKey is DTUAOVYKPDCWLH-IVLYBHESSA-N. The full InChI is InChI=1S/C33H44N2O9/c1-31-12-10-21(35-44-18-28(40)34-25(30(41)43-3)14-19-4-7-22(37)8-5-19)15-20(31)6-9-23-24-11-13-33(42,27(39)17-36)32(24,2)16-26(38)29(23)31/h4-5,7-8,15,23-26,29,36-38,42H,6,9-14,16-18H2,1-3H3,(H,34,40)/b35-21+/t23-,24-,25+,26+,29+,31-,32-,33-/m0/s1.

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

methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 612.72 g/mol, XLogP of 2.19, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[2-[(E)-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 99570805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).