1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate

C79H68O14 — CID 166498534

IUPAC1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)OC(=O)CC(C)CC(C)CC(=O)Oc1c(OC)cc(COC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1OC
InChIInChI=1S/C79H68O14/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-72(81)88-57-65(58-89-73(82)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)91-74(83)51-59(3)50-60(4)52-75(84)93-76-70(86-8)53-62(54-71(76)87-9)56-90-77(85)92-64-46-48-78(6)63(55-64)42-43-66-68-45-44-67(61(5)80)79(68,7)49-47-69(66)78/h53-54,59-60,63-69H,42-52,55-58H2,1-9H3/t59?,60?,63-,64+,66-,67+,68-,69-,78-,79+/m0/s1
InChIKeyDMRIWKSKSZONRR-DJBAIGKLSA-N
MW1241.40 g/mol
LogP8.41
Rot. Bonds18

About 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate

1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate (PubChem CID 166498534) has the molecular formula C79H68O14 and a molecular weight of 1241.40 g/mol. Its IUPAC name is 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate.

Molecular Properties

Compound Name1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate
PubChem CID166498534
Molecular FormulaC79H68O14
Molecular Weight1241.40 g/mol
Exact Mass1240.46
IUPAC Name1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)OC(=O)CC(C)CC(C)CC(=O)Oc1c(OC)cc(COC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1OC
InChIInChI=1S/C79H68O14/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-72(81)88-57-65(58-89-73(82)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)91-74(83)51-59(3)50-60(4)52-75(84)93-76-70(86-8)53-62(54-71(76)87-9)56-90-77(85)92-64-46-48-78(6)63(55-64)42-43-66-68-45-44-67(61(5)80)79(68,7)49-47-69(66)78/h53-54,59-60,63-69H,42-52,55-58H2,1-9H3/t59?,60?,63-,64+,66-,67+,68-,69-,78-,79+/m0/s1
InChIKeyDMRIWKSKSZONRR-DJBAIGKLSA-N
XLogP8.41
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.40
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate?
The IUPAC name of 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate (CID 166498534) is 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate.
What is the SMILES notation for 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate?
The canonical SMILES for 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate is CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)OC(=O)CC(C)CC(C)CC(=O)Oc1c(OC)cc(COC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C(C)=O)CC[C@@H]43)C2)cc1OC.
What is the InChIKey of 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate?
The InChIKey is DMRIWKSKSZONRR-DJBAIGKLSA-N. The full InChI is InChI=1S/C79H68O14/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-72(81)88-57-65(58-89-73(82)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2)91-74(83)51-59(3)50-60(4)52-75(84)93-76-70(86-8)53-62(54-71(76)87-9)56-90-77(85)92-64-46-48-78(6)63(55-64)42-43-66-68-45-44-67(61(5)80)79(68,7)49-47-69(66)78/h53-54,59-60,63-69H,42-52,55-58H2,1-9H3/t59?,60?,63-,64+,66-,67+,68-,69-,78-,79+/m0/s1.
What are the key properties of 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate?
1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate has a molecular weight of 1241.40 g/mol, XLogP of 8.41, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl]-2,6-dimethoxyphenyl] 7-O-[1,3-di(octadeca-2,4,6,8,10,12,14,16-octaynoyloxy)propan-2-yl] 3,5-dimethylheptanedioate is sourced from PubChem (CID 166498534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).