[(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

C61H96O27 — CID 134691981

About [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

[(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 134691981) has the molecular formula C61H96O27 and a molecular weight of 1261.41 g/mol. Its IUPAC name is [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 134691981
• Molecular Formula: C61H96O27
• Molecular Weight: 1261.41 g/mol
• Exact Mass: 1260.61
• IUPAC Name: [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: COC1C(OC2O[C@@H](CO)C(OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](C)OC(OC2[C@H](C)O[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CCC5(C)[C@H](CCC6(O)[C@H]5C[C@H](OC(=O)c5ccccc5)C5(C)C(O)([C@@H](C)O)CCC65O)C4)C[C@@H]3OC)C[C@@H]2OC)[C@H]1O
• InChI: InChI=1S/C61H96O27/c1-27-48(34(75-7)22-40(78-27)81-33-16-17-57(5)32(21-33)15-18-60(73)38(57)24-39(84-53(71)31-13-11-10-12-14-31)58(6)59(72,30(4)64)19-20-61(58,60)74)85-41-23-35(76-8)49(28(2)79-41)86-56-47(70)52(77-9)50(29(3)80-56)87-55-46(69)44(67)51(37(26-63)83-55)88-54-45(68)43(66)42(65)36(25-62)82-54/h10-14,27-30,32-52,54-56,62-70,72-74H,15-26H2,1-9H3/t27-,28-,29-,30+,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44-,45-,46-,47-,48-,49?,50?,51?,52?,54?,55?,56?,57?,58?,59?,60?,61?/m0/s1
• InChIKey: MNADKAKBYPRBPD-ACCPLHDCSA-N
• XLogP: -1.21
• TPSA: 389.05 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.41
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The IUPAC name of [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 134691981) is [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate.

What is the SMILES notation for [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The canonical SMILES for [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate is COC1C(OC2O[C@@H](CO)C(OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](C)OC(OC2[C@H](C)O[C@H](O[C@H]3[C@H](C)O[C@H](O[C@@H]4CCC5(C)[C@H](CCC6(O)[C@H]5C[C@H](OC(=O)c5ccccc5)C5(C)C(O)([C@@H](C)O)CCC65O)C4)C[C@@H]3OC)C[C@@H]2OC)[C@H]1O.

What is the InChIKey of [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

The InChIKey is MNADKAKBYPRBPD-ACCPLHDCSA-N. The full InChI is InChI=1S/C61H96O27/c1-27-48(34(75-7)22-40(78-27)81-33-16-17-57(5)32(21-33)15-18-60(73)38(57)24-39(84-53(71)31-13-11-10-12-14-31)58(6)59(72,30(4)64)19-20-61(58,60)74)85-41-23-35(76-8)49(28(2)79-41)86-56-47(70)52(77-9)50(29(3)80-56)87-55-46(69)44(67)51(37(26-63)83-55)88-54-45(68)43(66)42(65)36(25-62)82-54/h10-14,27-30,32-52,54-56,62-70,72-74H,15-26H2,1-9H3/t27-,28-,29-,30+,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44-,45-,46-,47-,48-,49?,50?,51?,52?,54?,55?,56?,57?,58?,59?,60?,61?/m0/s1.

What are the key properties of [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate?

[(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 1261.41 g/mol, XLogP of -1.21, 18 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,9S,12S)-3-[(2S,4S,5S,6S)-5-[(2R,4S,6S)-5-[(3S,6S)-5-[(3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 134691981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).