1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate

C76H122O12 — CID 166693947

IUPAC1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CC(=O)Oc1c(C)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)cc1C
InChIInChI=1S/C76H122O12/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-69(78)83-55-64(56-84-70(79)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)86-71(80)49-57(3)50-72(81)88-73-58(4)51-61(52-59(73)5)54-85-74(82)87-63-45-47-75(7)62(53-63)41-42-65-67-44-43-66(60(6)77)76(67,8)48-46-68(65)75/h23-26,51-52,57,62-68H,9-22,27-50,53-56H2,1-8H3/b25-23-,26-24?/t57?,62-,63-,64?,65-,66+,67-,68-,75-,76+/m0/s1
InChIKeyJUUPHUBWIJNMBZ-ZCAKMIDESA-N
MW1227.80 g/mol
LogP19.97
Rot. Bonds44

About 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate

1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate (PubChem CID 166693947) has the molecular formula C76H122O12 and a molecular weight of 1227.80 g/mol. Its IUPAC name is 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate.

Molecular Properties

Compound Name1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate
PubChem CID166693947
Molecular FormulaC76H122O12
Molecular Weight1227.80 g/mol
Exact Mass1226.89
IUPAC Name1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CC(=O)Oc1c(C)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)cc1C
InChIInChI=1S/C76H122O12/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-69(78)83-55-64(56-84-70(79)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)86-71(80)49-57(3)50-72(81)88-73-58(4)51-61(52-59(73)5)54-85-74(82)87-63-45-47-75(7)62(53-63)41-42-65-67-44-43-66(60(6)77)76(67,8)48-46-68(65)75/h23-26,51-52,57,62-68H,9-22,27-50,53-56H2,1-8H3/b25-23-,26-24?/t57?,62-,63-,64?,65-,66+,67-,68-,75-,76+/m0/s1
InChIKeyJUUPHUBWIJNMBZ-ZCAKMIDESA-N
XLogP19.97
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.80
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate with MolForge

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Related Compounds

[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphinic acid
CID 87238545
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(Z)-octadec-9-enoyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11534706
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 69167517
[(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] 5-acetyloxypentanoate
CID 156845786
[(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] 4-acetyloxybutanoate
CID 166520073
octadec-9-enyl (4R)-4-[(3R,10S,13R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 176937209
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[5-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-5-oxopentyl] 3-methylpentanedioate
CID 162423338
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (Z)-tetratriacont-23-enoate
CID 165210653
[3-nonadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165295197
[3-[(Z)-pentadec-9-enoyl]oxy-2-tricosanoyloxypropyl] nonacosanoate
CID 165315121
[3-pentadecanoyloxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] triacontanoate
CID 165233671
[3-[(Z)-heptadec-9-enoyl]oxy-2-tricosanoyloxypropyl] triacontanoate
CID 165320170

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate?
The IUPAC name of 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate (CID 166693947) is 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate.
What is the SMILES notation for 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate?
The canonical SMILES for 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CC(=O)Oc1c(C)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)cc1C.
What is the InChIKey of 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate?
The InChIKey is JUUPHUBWIJNMBZ-ZCAKMIDESA-N. The full InChI is InChI=1S/C76H122O12/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-69(78)83-55-64(56-84-70(79)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)86-71(80)49-57(3)50-72(81)88-73-58(4)51-61(52-59(73)5)54-85-74(82)87-63-45-47-75(7)62(53-63)41-42-65-67-44-43-66(60(6)77)76(67,8)48-46-68(65)75/h23-26,51-52,57,62-68H,9-22,27-50,53-56H2,1-8H3/b25-23-,26-24?/t57?,62-,63-,64?,65-,66+,67-,68-,75-,76+/m0/s1.
What are the key properties of 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate?
1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate has a molecular weight of 1227.80 g/mol, XLogP of 19.97, 44 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[[(3S,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-dimethylphenyl] 5-O-[1-octadec-9-enoyloxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 3-methylpentanedioate is sourced from PubChem (CID 166693947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).