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

C68H104O29 — CID 23958173

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

[(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate (PubChem CID 23958173) has the molecular formula C68H104O29 and a molecular weight of 1385.55 g/mol. Its IUPAC name is [(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
• PubChem CID: 23958173
• Molecular Formula: C68H104O29
• Molecular Weight: 1385.55 g/mol
• Exact Mass: 1384.67
• IUPAC Name: [(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate
• SMILES: COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OCC(OC5C(O)C(O[C@H]6CC[C@@]7(C)C(=CC[C@]8(O)C7CC(OC(=O)c7ccccc7)[C@@]7(C)[C@]8(O)CC[C@@]7(O)C(C)=O)C6)OC(CO)C5OC5OC(CO)C(O)C(O)C5O)C4OC)CC3OC)CC2OC)OC(C)C1O
• InChI: InChI=1S/C68H104O29/c1-31-50(72)39(81-8)24-47(86-31)94-55-33(3)87-48(25-40(55)82-9)95-56-34(4)88-49(26-41(56)83-10)96-57-32(2)85-30-44(58(57)84-11)90-60-54(76)63(92-43(29-70)59(60)97-62-53(75)52(74)51(73)42(28-69)91-62)89-38-18-19-64(6)37(23-38)17-20-67(79)45(64)27-46(93-61(77)36-15-13-12-14-16-36)65(7)66(78,35(5)71)21-22-68(65,67)80/h12-17,31-34,38-60,62-63,69-70,72-76,78-80H,18-30H2,1-11H3/t31?,32?,33?,34?,38-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,62?,63?,64-,65+,66+,67-,68+/m0/s1
• InChIKey: IEBMSQANDHESEA-NLSVOYLTSA-N
• XLogP: 0.14
• TPSA: 393.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.55
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate (CID 23958173) is [(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate.

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

The canonical SMILES for [(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate is COC1CC(OC2C(C)OC(OC3C(C)OC(OC4C(C)OCC(OC5C(O)C(O[C@H]6CC[C@@]7(C)C(=CC[C@]8(O)C7CC(OC(=O)c7ccccc7)[C@@]7(C)[C@]8(O)CC[C@@]7(O)C(C)=O)C6)OC(CO)C5OC5OC(CO)C(O)C(O)C5O)C4OC)CC3OC)CC2OC)OC(C)C1O.

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

The InChIKey is IEBMSQANDHESEA-NLSVOYLTSA-N. The full InChI is InChI=1S/C68H104O29/c1-31-50(72)39(81-8)24-47(86-31)94-55-33(3)87-48(25-40(55)82-9)95-56-34(4)88-49(26-41(56)83-10)96-57-32(2)85-30-44(58(57)84-11)90-60-54(76)63(92-43(29-70)59(60)97-62-53(75)52(74)51(73)42(28-69)91-62)89-38-18-19-64(6)37(23-38)17-20-67(79)45(64)27-46(93-61(77)36-15-13-12-14-16-36)65(7)66(78,35(5)71)21-22-68(65,67)80/h12-17,31-34,38-60,62-63,69-70,72-76,78-80H,18-30H2,1-11H3/t31?,32?,33?,34?,38-,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,62?,63?,64-,65+,66+,67-,68+/m0/s1.

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

[(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate has a molecular weight of 1385.55 g/mol, XLogP of 0.14, 21 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[3-hydroxy-4-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate is sourced from PubChem (CID 23958173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).