methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate

C37H53N3O14 — CID 45044631

About methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate

methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate (PubChem CID 45044631) has the molecular formula C37H53N3O14 and a molecular weight of 763.84 g/mol. Its IUPAC name is methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate
• PubChem CID: 45044631
• Molecular Formula: C37H53N3O14
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.35
• IUPAC Name: methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate
• SMILES: COC(=O)C1O[C@H](OCC(=NNC(N)=O)C2CCC3C4CCC5C[C@H](OC(C)=O)CCC5(C)C4C(=O)CC23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C37H53N3O14/c1-17(41)50-22-12-13-36(5)21(14-22)8-9-23-24-10-11-25(37(24,6)15-27(45)28(23)36)26(39-40-35(38)47)16-49-34-32(53-20(4)44)30(52-19(3)43)29(51-18(2)42)31(54-34)33(46)48-7/h21-25,28-32,34H,8-16H2,1-7H3,(H3,38,40,47)/t21?,22-,23?,24?,25?,28?,29-,30-,31?,32+,34+,36?,37?/m1/s1
• InChIKey: IEEFPTIZRMYZPU-ODJGHTEASA-N
• XLogP: 2.49
• TPSA: 234.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate?

The IUPAC name of methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate (CID 45044631) is methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate is COC(=O)C1O[C@H](OCC(=NNC(N)=O)C2CCC3C4CCC5C[C@H](OC(C)=O)CCC5(C)C4C(=O)CC23C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate?

The InChIKey is IEEFPTIZRMYZPU-ODJGHTEASA-N. The full InChI is InChI=1S/C37H53N3O14/c1-17(41)50-22-12-13-36(5)21(14-22)8-9-23-24-10-11-25(37(24,6)15-27(45)28(23)36)26(39-40-35(38)47)16-49-34-32(53-20(4)44)30(52-19(3)43)29(51-18(2)42)31(54-34)33(46)48-7/h21-25,28-32,34H,8-16H2,1-7H3,(H3,38,40,47)/t21?,22-,23?,24?,25?,28?,29-,30-,31?,32+,34+,36?,37?/m1/s1.

What are the key properties of methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate?

methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate has a molecular weight of 763.84 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 45044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).