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

C48H67N3O22 — CID 5095808

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

methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate (PubChem CID 5095808) has the molecular formula C48H67N3O22 and a molecular weight of 1038.06 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate
• PubChem CID: 5095808
• Molecular Formula: C48H67N3O22
• Molecular Weight: 1038.06 g/mol
• Exact Mass: 1037.42
• IUPAC Name: methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate
• SMILES: COC(=O)C1OC(OCC(=NNC(N)=O)C2CCC3C4CCC5CC(OC6OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)CCC5(C)C4C(=O)CC23C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C48H67N3O22/c1-20(52)65-34-36(67-22(3)54)40(69-24(5)56)44(72-38(34)42(59)62-9)64-19-31(50-51-46(49)61)30-14-13-29-28-12-11-26-17-27(15-16-47(26,7)33(28)32(58)18-48(29,30)8)71-45-41(70-25(6)57)37(68-23(4)55)35(66-21(2)53)39(73-45)43(60)63-10/h26-30,33-41,44-45H,11-19H2,1-10H3,(H3,49,51,61)
• InChIKey: CIOBMEUNRWUWRN-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 331.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.06
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate (CID 5095808) is methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate.

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

The canonical SMILES for methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate is COC(=O)C1OC(OCC(=NNC(N)=O)C2CCC3C4CCC5CC(OC6OC(C(=O)OC)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)CCC5(C)C4C(=O)CC23C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is CIOBMEUNRWUWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N3O22/c1-20(52)65-34-36(67-22(3)54)40(69-24(5)56)44(72-38(34)42(59)62-9)64-19-31(50-51-46(49)61)30-14-13-29-28-12-11-26-17-27(15-16-47(26,7)33(28)32(58)18-48(29,30)8)71-45-41(70-25(6)57)37(68-23(4)55)35(66-21(2)53)39(73-45)43(60)63-10/h26-30,33-41,44-45H,11-19H2,1-10H3,(H3,49,51,61).

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

methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate has a molecular weight of 1038.06 g/mol, XLogP of 1.64, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 5095808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).