[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate

C49H82O2 — CID 162897624

IUPAC[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESC=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C49H82O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-45(50)51-43-31-33-48-36-49(48)35-34-46(7)41(38(5)26-27-40(10-2)37(3)4)30-32-47(46,8)44(49)29-28-42(48)39(43)6/h14-15,17-18,38-44H,3,9-13,16,19-36H2,1-2,4-8H3/b15-14-,18-17-/t38-,39+,40-,41-,42+,43+,44+,46-,47+,48-,49+/m1/s1
InChIKeyWEZSLOOEIPSGGK-MJGKSAJCSA-N
MW703.19 g/mol
LogP14.78
Rot. Bonds21

About [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate

[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 162897624) has the molecular formula C49H82O2 and a molecular weight of 703.19 g/mol. Its IUPAC name is [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID162897624
Molecular FormulaC49H82O2
Molecular Weight703.19 g/mol
Exact Mass702.63
IUPAC Name[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESC=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C49H82O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-45(50)51-43-31-33-48-36-49(48)35-34-46(7)41(38(5)26-27-40(10-2)37(3)4)30-32-47(46,8)44(49)29-28-42(48)39(43)6/h14-15,17-18,38-44H,3,9-13,16,19-36H2,1-2,4-8H3/b15-14-,18-17-/t38-,39+,40-,41-,42+,43+,44+,46-,47+,48-,49+/m1/s1
InChIKeyWEZSLOOEIPSGGK-MJGKSAJCSA-N
XLogP14.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.19
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[7,12,16-trimethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12-dienoate
CID 162970226
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162917347
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
CID 162907160
[(1R,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162950670
[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162859588
[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 163061141
[(1S,3R,6S,7S,8S,11R,12S,15R,16R)-15-[(2R,5R)-5-ethyl-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162926955
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] dodecanoate
CID 44566686
15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
[17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadec-11-enoate
CID 162908150
15-(5-hydroperoxy-4-hydroxy-6-methylhept-6-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85135698
[17-(5-ethyl-6-methylhept-5-en-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadeca-9,12,15-trienoate
CID 162921830

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 162897624) is [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate is C=C(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is WEZSLOOEIPSGGK-MJGKSAJCSA-N. The full InChI is InChI=1S/C49H82O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-45(50)51-43-31-33-48-36-49(48)35-34-46(7)41(38(5)26-27-40(10-2)37(3)4)30-32-47(46,8)44(49)29-28-42(48)39(43)6/h14-15,17-18,38-44H,3,9-13,16,19-36H2,1-2,4-8H3/b15-14-,18-17-/t38-,39+,40-,41-,42+,43+,44+,46-,47+,48-,49+/m1/s1.
What are the key properties of [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 703.19 g/mol, XLogP of 14.78, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-15-[(2R,5R)-5-ethyl-6-methylhept-6-en-2-yl]-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 162897624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).