methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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

C38H58O13 — CID 10462591

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 10462591) has the molecular formula C38H58O13 and a molecular weight of 722.87 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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: 10462591
• Molecular Formula: C38H58O13
• Molecular Weight: 722.87 g/mol
• Exact Mass: 722.39
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H58O13/c1-19(9-12-30(43)45-7)25-10-11-26-24-18-29(42)28-17-23(13-15-38(28,6)27(24)14-16-37(25,26)5)50-36-34(49-22(4)41)32(48-21(3)40)31(47-20(2)39)33(51-36)35(44)46-8/h19,23-29,31-34,36,42H,9-18H2,1-8H3/t19-,23-,24+,25-,26+,27+,28+,29-,31+,32+,33+,34-,36-,37-,38-/m1/s1
• InChIKey: MGTBTFCACAUAKQ-UJGKVXNHSA-N
• XLogP: 4.28
• TPSA: 170.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.87
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 10462591) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 MGTBTFCACAUAKQ-UJGKVXNHSA-N. The full InChI is InChI=1S/C38H58O13/c1-19(9-12-30(43)45-7)25-10-11-26-24-18-29(42)28-17-23(13-15-38(28,6)27(24)14-16-37(25,26)5)50-36-34(49-22(4)41)32(48-21(3)40)31(47-20(2)39)33(51-36)35(44)46-8/h19,23-29,31-34,36,42H,9-18H2,1-8H3/t19-,23-,24+,25-,26+,27+,28+,29-,31+,32+,33+,34-,36-,37-,38-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 722.87 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 10462591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).