[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate

C45H78O20P2 — CID 156982013

IUPAC[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)CC(O)O[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O
InChIInChI=1S/C45H78O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-37(48)60-30-33-31-61-67(58,59)65-45-43(54)42(53)40(51)34(24-20-17-18-22-26-38(49)62-33)35(47)29-39(50)63-36(28-27-32(46)23-19-6-4-2)41(52)44(45)64-66(55,56)57/h7-8,10-11,17,20,27-28,32-36,39-47,50-54H,3-6,9,12-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b8-7-,11-10-,20-17-,28-27?/t32-,33+,34-,35-,36+,39?,40+,41+,42-,43+,44+,45-/m0/s1
InChIKeyHGWXQGGLTGSVIN-IWLBYJTBSA-N
MW1001.05 g/mol
LogP4.61
Rot. Bonds22

About [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate

[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate (PubChem CID 156982013) has the molecular formula C45H78O20P2 and a molecular weight of 1001.05 g/mol. Its IUPAC name is [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate.

Molecular Properties

Compound Name[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate
PubChem CID156982013
Molecular FormulaC45H78O20P2
Molecular Weight1001.05 g/mol
Exact Mass1000.46
IUPAC Name[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate
SMILESCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)CC(O)O[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O
InChIInChI=1S/C45H78O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-37(48)60-30-33-31-61-67(58,59)65-45-43(54)42(53)40(51)34(24-20-17-18-22-26-38(49)62-33)35(47)29-39(50)63-36(28-27-32(46)23-19-6-4-2)41(52)44(45)64-66(55,56)57/h7-8,10-11,17,20,27-28,32-36,39-47,50-54H,3-6,9,12-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b8-7-,11-10-,20-17-,28-27?/t32-,33+,34-,35-,36+,39?,40+,41+,42-,43+,44+,45-/m0/s1
InChIKeyHGWXQGGLTGSVIN-IWLBYJTBSA-N
XLogP4.61
TPSA325.96 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.05
LogP ≤ 54.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate 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

[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-11-enoate
CID 156982220
[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (Z)-octadec-9-enoate
CID 156982427
[(1S,6R,12Z,15S,16S,20R,21S,22R,23R,24S,25R)-3,16,18,21,22,23,24,25-octahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 156980041
[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate
CID 156982005
[(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 156982014
[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (Z)-octadec-15-enoate
CID 156982316
[(1S,6R,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(E,3S)-3-hydroxyoct-1-enyl]-3,9-dioxo-23-phosphonooxy-2,4,8,20-tetraoxa-3λ5-phosphabicyclo[14.7.3]hexacos-13-en-6-yl] (Z)-hexadec-9-enoate
CID 156981910
[(1S,6R,15S,16S,18R,19S,20R,21R,22R,23S,24R)-3,16,18,20,22,23,24-heptahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate
CID 156982834
[(1S,6R,12Z,15S,16S,19R,20R,21R,22R,23S,24R)-3,16,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl icosanoate
CID 156982830
[(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 156982525
[(1S,6R,12Z,15S,16Z,19R,20R,21R,22R,23S,24R)-3,20,22,23,24-pentahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,18-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracosa-12,16-dien-6-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 156982629
[(1S,6R,12Z,15R,18R,19S,20R,21R,22R,23S,24R)-3,18,20,22,23,24-hexahydroxy-19-[(E,3S)-3-hydroxyoct-1-enyl]-3,8,16-trioxo-21-phosphonooxy-2,4,7-trioxa-3λ5-phosphabicyclo[13.6.3]tetracos-12-en-6-yl]methyl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CID 156983867

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate?
The IUPAC name of [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate (CID 156982013) is [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate.
What is the SMILES notation for [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate?
The canonical SMILES for [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1COP(=O)(O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C/C=C\CCCC(=O)O1)[C@@H](O)CC(O)O[C@H](C=C[C@@H](O)CCCCC)[C@@H](O)[C@H]2OP(=O)(O)O.
What is the InChIKey of [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate?
The InChIKey is HGWXQGGLTGSVIN-IWLBYJTBSA-N. The full InChI is InChI=1S/C45H78O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-37(48)60-30-33-31-61-67(58,59)65-45-43(54)42(53)40(51)34(24-20-17-18-22-26-38(49)62-33)35(47)29-39(50)63-36(28-27-32(46)23-19-6-4-2)41(52)44(45)64-66(55,56)57/h7-8,10-11,17,20,27-28,32-36,39-47,50-54H,3-6,9,12-16,18-19,21-26,29-31H2,1-2H3,(H,58,59)(H2,55,56,57)/b8-7-,11-10-,20-17-,28-27?/t32-,33+,34-,35-,36+,39?,40+,41+,42-,43+,44+,45-/m0/s1.
What are the key properties of [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate?
[(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate has a molecular weight of 1001.05 g/mol, XLogP of 4.61, 22 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,12Z,15S,16S,20R,21R,22R,23R,24S,25R)-3,16,18,21,23,24,25-heptahydroxy-20-[(3S)-3-hydroxyoct-1-enyl]-3,8-dioxo-22-phosphonooxy-2,4,7,19-tetraoxa-3λ5-phosphabicyclo[13.7.3]pentacos-12-en-6-yl]methyl (9Z,12Z)-hexadeca-9,12-dienoate is sourced from PubChem (CID 156982013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).