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

C66H100O25 — CID 45359890

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

[(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (PubChem CID 45359890) has the molecular formula C66H100O25 and a molecular weight of 1293.50 g/mol. Its IUPAC name is [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 45359890
• Molecular Formula: C66H100O25
• Molecular Weight: 1293.50 g/mol
• Exact Mass: 1292.66
• IUPAC Name: [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate
• SMILES: COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3C(OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1
• InChI: InChI=1S/C66H100O25/c1-31(68)40-23-25-66(75)41-20-19-38-26-39(22-24-64(38,7)50(41)59(84-36(6)69)61(65(40,66)8)87-46(70)21-18-37-16-14-13-15-17-37)85-47-27-42(76-9)55(32(2)80-47)88-48-28-43(77-10)56(33(3)81-48)89-49-29-44(78-11)57(34(4)82-49)90-63-54(74)60(79-12)58(35(5)83-63)91-62-53(73)52(72)51(71)45(30-67)86-62/h13-18,21,32-35,38-45,47-63,67,71-75H,19-20,22-30H2,1-12H3/b21-18+/t32?,33?,34?,35?,38?,39-,40?,41?,42?,43?,44?,45?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61+,62?,63?,64-,65-,66-/m0/s1
• InChIKey: GOZAGCBVCYGQHP-LTWMSKMRSA-N
• XLogP: 3.42
• TPSA: 320.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate (CID 45359890) is [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate.

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

The canonical SMILES for [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate is COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3C(OC(C)=O)[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3(C)C(C(C)=O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1.

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

The InChIKey is GOZAGCBVCYGQHP-LTWMSKMRSA-N. The full InChI is InChI=1S/C66H100O25/c1-31(68)40-23-25-66(75)41-20-19-38-26-39(22-24-64(38,7)50(41)59(84-36(6)69)61(65(40,66)8)87-46(70)21-18-37-16-14-13-15-17-37)85-47-27-42(76-9)55(32(2)80-47)88-48-28-43(77-10)56(33(3)81-48)89-49-29-44(78-11)57(34(4)82-49)90-63-54(74)60(79-12)58(35(5)83-63)91-62-53(73)52(72)51(71)45(30-67)86-62/h13-18,21,32-35,38-45,47-63,67,71-75H,19-20,22-30H2,1-12H3/b21-18+/t32?,33?,34?,35?,38?,39-,40?,41?,42?,43?,44?,45?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61+,62?,63?,64-,65-,66-/m0/s1.

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

[(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 1293.50 g/mol, XLogP of 3.42, 20 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 45359890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).