methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

C36H52O13 — CID 125032005

About methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate (PubChem CID 125032005) has the molecular formula C36H52O13 and a molecular weight of 692.80 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
• PubChem CID: 125032005
• Molecular Formula: C36H52O13
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.34
• IUPAC Name: methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4[C@H]5CC[C@@H](C(=O)COC(C)=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C36H52O13/c1-18(37)44-17-28(41)27-11-10-25-24-9-8-22-16-23(12-14-35(22,5)26(24)13-15-36(25,27)6)48-34-32(47-21(4)40)30(46-20(3)39)29(45-19(2)38)31(49-34)33(42)43-7/h22-27,29-32,34H,8-17H2,1-7H3/t22-,23-,24+,25-,26+,27+,29+,30+,31-,32-,34-,35-,36+/m1/s1
• InChIKey: UGJSVPCWYNRIBK-LVVZZVQSSA-N
• XLogP: 3.86
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate (CID 125032005) is methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@H]4[C@H]5CC[C@@H](C(=O)COC(C)=O)[C@@]5(C)CC[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?

The InChIKey is UGJSVPCWYNRIBK-LVVZZVQSSA-N. The full InChI is InChI=1S/C36H52O13/c1-18(37)44-17-28(41)27-11-10-25-24-9-8-22-16-23(12-14-35(22,5)26(24)13-15-36(25,27)6)48-34-32(47-21(4)40)30(46-20(3)39)29(45-19(2)38)31(49-34)33(42)43-7/h22-27,29-32,34H,8-17H2,1-7H3/t22-,23-,24+,25-,26+,27+,29+,30+,31-,32-,34-,35-,36+/m1/s1.

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

methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate has a molecular weight of 692.80 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 125032005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).