[(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

C41H60O3 — CID 162926955

IUPAC[(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
SMILESC=C(C)[C@](C)(CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)C=Cc5ccc(O)cc5)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C41H60O3/c1-9-37(6,27(2)3)21-18-28(4)32-19-22-39(8)35-16-15-33-29(5)34(44-36(43)17-12-30-10-13-31(42)14-11-30)20-23-40(33)26-41(35,40)25-24-38(32,39)7/h10-14,17,28-29,32-35,42H,2,9,15-16,18-26H2,1,3-8H3/t28-,29+,32-,33+,34+,35-,37-,38-,39+,40-,41+/m1/s1
InChIKeyLXVXTMHMMKQUMB-YXPPAOIZSA-N
MW600.93 g/mol
LogP10.77
Rot. Bonds9

About [(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

[(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 (PubChem CID 162926955) has the molecular formula C41H60O3 and a molecular weight of 600.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162926955
Molecular FormulaC41H60O3
Molecular Weight600.93 g/mol
Exact Mass600.45
IUPAC Name[(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
SMILESC=C(C)[C@](C)(CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)C=Cc5ccc(O)cc5)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C41H60O3/c1-9-37(6,27(2)3)21-18-28(4)32-19-22-39(8)35-16-15-33-29(5)34(44-36(43)17-12-30-10-13-31(42)14-11-30)20-23-40(33)26-41(35,40)25-24-38(32,39)7/h10-14,17,28-29,32-35,42H,2,9,15-16,18-26H2,1,3-8H3/t28-,29+,32-,33+,34+,35-,37-,38-,39+,40-,41+/m1/s1
InChIKeyLXVXTMHMMKQUMB-YXPPAOIZSA-N
XLogP10.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.93
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(1S,3R,6S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10008522
[(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,8R,11S,12S,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25124147
[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 100983623
[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 91400120
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132610071
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
CID 162907160
[(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
[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 58289360
[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162975346
[(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 70347616

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)[C@](C)(CC)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@H](C)[C@@H](OC(=O)C=Cc5ccc(O)cc5)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is LXVXTMHMMKQUMB-YXPPAOIZSA-N. The full InChI is InChI=1S/C41H60O3/c1-9-37(6,27(2)3)21-18-28(4)32-19-22-39(8)35-16-15-33-29(5)34(44-36(43)17-12-30-10-13-31(42)14-11-30)20-23-40(33)26-41(35,40)25-24-38(32,39)7/h10-14,17,28-29,32-35,42H,2,9,15-16,18-26H2,1,3-8H3/t28-,29+,32-,33+,34+,35-,37-,38-,39+,40-,41+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 600.93 g/mol, XLogP of 10.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162926955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).