10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate

C71H122O9 — CID 167210141

IUPAC10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2C(C)=O)C1
InChIInChI=1S/C71H122O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-66(73)77-55-61(56-78-67(74)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)80-69(76)53-57(3)41-37-35-36-40-44-68(75)79-60-49-51-70(5)59(54-60)45-46-62-64-48-47-63(58(4)72)71(64,6)52-50-65(62)70/h21-24,57,59-65H,7-20,25-56H2,1-6H3/b23-21-,24-22-/t57?,59?,60-,62-,63+,64?,65?,70-,71+/m0/s1
InChIKeyYTBKNFYFUNMFQB-OPTSNFMZSA-N
MW1119.75 g/mol
LogP19.59
Rot. Bonds46

About 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate

10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate (PubChem CID 167210141) has the molecular formula C71H122O9 and a molecular weight of 1119.75 g/mol. Its IUPAC name is 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate.

Molecular Properties

Compound Name10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate
PubChem CID167210141
Molecular FormulaC71H122O9
Molecular Weight1119.75 g/mol
Exact Mass1118.91
IUPAC Name10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2C(C)=O)C1
InChIInChI=1S/C71H122O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-66(73)77-55-61(56-78-67(74)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)80-69(76)53-57(3)41-37-35-36-40-44-68(75)79-60-49-51-70(5)59(54-60)45-46-62-64-48-47-63(58(4)72)71(64,6)52-50-65(62)70/h21-24,57,59-65H,7-20,25-56H2,1-6H3/b23-21-,24-22-/t57?,59?,60-,62-,63+,64?,65?,70-,71+/m0/s1
InChIKeyYTBKNFYFUNMFQB-OPTSNFMZSA-N
XLogP19.59
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds46
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.75
LogP ≤ 519.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate with MolForge

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

Launch Full Analysis

Related Compounds

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
(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
[(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
[(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
[(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
10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid
CID 162463094
[(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
6-[[(4R)-4-[(3R,10S,13R,17R)-10,13-dimethyl-3-(octadec-9-enylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid
CID 91441500
[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

Frequently Asked Questions

What is the IUPAC name of 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate?
The IUPAC name of 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate (CID 167210141) is 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate.
What is the SMILES notation for 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate?
The canonical SMILES for 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CC(C)CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CC[C@@H]2C(C)=O)C1.
What is the InChIKey of 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate?
The InChIKey is YTBKNFYFUNMFQB-OPTSNFMZSA-N. The full InChI is InChI=1S/C71H122O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-42-66(73)77-55-61(56-78-67(74)43-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)80-69(76)53-57(3)41-37-35-36-40-44-68(75)79-60-49-51-70(5)59(54-60)45-46-62-64-48-47-63(58(4)72)71(64,6)52-50-65(62)70/h21-24,57,59-65H,7-20,25-56H2,1-6H3/b23-21-,24-22-/t57?,59?,60-,62-,63+,64?,65?,70-,71+/m0/s1.
What are the key properties of 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate?
10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate has a molecular weight of 1119.75 g/mol, XLogP of 19.59, 46 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(3S,8R,10S,13S,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] 1-O-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yl] 3-methyldecanedioate is sourced from PubChem (CID 167210141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).