[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate

C36H41NO14 — CID 59801831

About [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate

[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate (PubChem CID 59801831) has the molecular formula C36H41NO14 and a molecular weight of 711.72 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate
• PubChem CID: 59801831
• Molecular Formula: C36H41NO14
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.25
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate
• SMILES: CCOC(=O)O[C@]1(C(=O)COC(=O)/C=C/c2ccc(OC(=O)CO[N+](=O)[O-])c(OC)c2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C36H41NO14/c1-5-47-33(43)51-36(15-13-25-24-9-8-22-17-23(38)12-14-34(22,2)32(24)26(39)18-35(25,36)3)29(40)19-48-30(41)11-7-21-6-10-27(28(16-21)46-4)50-31(42)20-49-37(44)45/h6-7,10-12,14,16-17,24-26,32,39H,5,8-9,13,15,18-20H2,1-4H3/b11-7+/t24-,25-,26-,32+,34-,35-,36-/m0/s1
• InChIKey: HNKSLGDEMOPBJW-HJTHESTBSA-N
• XLogP: 4.12
• TPSA: 204.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate?

The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate (CID 59801831) is [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate.

What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate?

The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate is CCOC(=O)O[C@]1(C(=O)COC(=O)/C=C/c2ccc(OC(=O)CO[N+](=O)[O-])c(OC)c2)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate?

The InChIKey is HNKSLGDEMOPBJW-HJTHESTBSA-N. The full InChI is InChI=1S/C36H41NO14/c1-5-47-33(43)51-36(15-13-25-24-9-8-22-17-23(38)12-14-34(22,2)32(24)26(39)18-35(25,36)3)29(40)19-48-30(41)11-7-21-6-10-27(28(16-21)46-4)50-31(42)20-49-37(44)45/h6-7,10-12,14,16-17,24-26,32,39H,5,8-9,13,15,18-20H2,1-4H3/b11-7+/t24-,25-,26-,32+,34-,35-,36-/m0/s1.

What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate?

[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate has a molecular weight of 711.72 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (E)-3-[3-methoxy-4-(2-nitrooxyacetyl)oxyphenyl]prop-2-enoate is sourced from PubChem (CID 59801831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).