[(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

C47H70O14 — CID 54587406

About [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate

[(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 54587406) has the molecular formula C47H70O14 and a molecular weight of 859.06 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• PubChem CID: 54587406
• Molecular Formula: C47H70O14
• Molecular Weight: 859.06 g/mol
• Exact Mass: 858.48
• IUPAC Name: [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4C=C5C[C@@H](O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H]([C@H](C)CCC[C@@H](C)CO)CC[C@H]6[C@H]45)[C@H](OC(C)=O)[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C47H70O14/c1-25(22-48)8-7-9-26(2)32-14-15-33-38-34(17-19-47(32,33)5)46(4)18-16-30(50)20-29(46)21-36(38)59-45-42(58-27(3)49)40(53)37(24-57-45)60-44-41(39(52)35(51)23-56-44)61-43(54)28-10-12-31(55-6)13-11-28/h10-13,21,25-26,30,32-42,44-45,48,50-53H,7-9,14-20,22-24H2,1-6H3/t25-,26-,30+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41-,42-,44+,45+,46+,47-/m1/s1
• InChIKey: FFMNUEDAYPCFRW-BXGPIRBVSA-N
• XLogP: 4.70
• TPSA: 199.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.06
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The IUPAC name of [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate (CID 54587406) is [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate.

What is the SMILES notation for [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The canonical SMILES for [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4C=C5C[C@@H](O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H]([C@H](C)CCC[C@@H](C)CO)CC[C@H]6[C@H]45)[C@H](OC(C)=O)[C@H]3O)OC[C@@H](O)[C@@H]2O)cc1.

What is the InChIKey of [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

The InChIKey is FFMNUEDAYPCFRW-BXGPIRBVSA-N. The full InChI is InChI=1S/C47H70O14/c1-25(22-48)8-7-9-26(2)32-14-15-33-38-34(17-19-47(32,33)5)46(4)18-16-30(50)20-29(46)21-36(38)59-45-42(58-27(3)49)40(53)37(24-57-45)60-44-41(39(52)35(51)23-56-44)61-43(54)28-10-12-31(55-6)13-11-28/h10-13,21,25-26,30,32-42,44-45,48,50-53H,7-9,14-20,22-24H2,1-6H3/t25-,26-,30+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41-,42-,44+,45+,46+,47-/m1/s1.

What are the key properties of [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate?

[(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 859.06 g/mol, XLogP of 4.70, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R)-2-[(3S,4S,5R,6S)-5-acetyloxy-4-hydroxy-6-[[(3S,7R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 54587406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).