8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate

C72H122O12 — CID 158259519

IUPAC8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCC(=O)OC(C)OC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C72H122O12/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-66(74)79-54-61(55-80-67(75)42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)83-69(77)52-56(3)40-38-39-43-68(76)81-58(5)82-70(78)84-60-48-50-71(6)59(53-60)44-45-62-64-47-46-63(57(4)73)72(64,7)51-49-65(62)71/h22-25,56,58-65H,8-21,26-55H2,1-7H3/b24-22-,25-23-/t56?,58?,59-,60-,62-,63+,64-,65-,71-,72+/m0/s1
InChIKeyGHRZTEMGOXSOQT-AMUITKNTSA-N
MW1179.76 g/mol
LogP19.31
Rot. Bonds46

About 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate

8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate (PubChem CID 158259519) has the molecular formula C72H122O12 and a molecular weight of 1179.76 g/mol. Its IUPAC name is 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate.

Molecular Properties

Compound Name8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate
PubChem CID158259519
Molecular FormulaC72H122O12
Molecular Weight1179.76 g/mol
Exact Mass1178.89
IUPAC Name8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCC(=O)OC(C)OC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C72H122O12/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-66(74)79-54-61(55-80-67(75)42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)83-69(77)52-56(3)40-38-39-43-68(76)81-58(5)82-70(78)84-60-48-50-71(6)59(53-60)44-45-62-64-47-46-63(57(4)73)72(64,7)51-49-65(62)71/h22-25,56,58-65H,8-21,26-55H2,1-7H3/b24-22-,25-23-/t56?,58?,59-,60-,62-,63+,64-,65-,71-,72+/m0/s1
InChIKeyGHRZTEMGOXSOQT-AMUITKNTSA-N
XLogP19.31
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.76
LogP ≤ 519.31
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate 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
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
10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid
CID 162463094
[(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
[(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] hexadecanoate
CID 69167328
[(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] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate
CID 167659455
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 69168624
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 69168316
[3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] pentacosanoate
CID 165233723
[3-heptadecanoyloxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] hexacosanoate
CID 165239702

Frequently Asked Questions

What is the IUPAC name of 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate?
The IUPAC name of 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate (CID 158259519) is 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate.
What is the SMILES notation for 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate?
The canonical SMILES for 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCC(=O)OC(C)OC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.
What is the InChIKey of 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate?
The InChIKey is GHRZTEMGOXSOQT-AMUITKNTSA-N. The full InChI is InChI=1S/C72H122O12/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-66(74)79-54-61(55-80-67(75)42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)83-69(77)52-56(3)40-38-39-43-68(76)81-58(5)82-70(78)84-60-48-50-71(6)59(53-60)44-45-62-64-47-46-63(57(4)73)72(64,7)51-49-65(62)71/h22-25,56,58-65H,8-21,26-55H2,1-7H3/b24-22-,25-23-/t56?,58?,59-,60-,62-,63+,64-,65-,71-,72+/m0/s1.
What are the key properties of 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate?
8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate has a molecular weight of 1179.76 g/mol, XLogP of 19.31, 46 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[1-[[(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]oxycarbonyloxy]ethyl] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyloctanedioate is sourced from PubChem (CID 158259519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).