[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate

C45H80O2 — CID 162907160

IUPAC[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCCC(C)C)CCC2(C)C4CCC3C1C
InChIInChI=1S/C45H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-41(46)47-39-28-30-44-33-45(44)32-31-42(6)37(35(4)23-21-22-34(2)3)27-29-43(42,7)40(45)26-25-38(44)36(39)5/h34-40H,8-33H2,1-7H3
InChIKeyYCUOKDHWQYZQGA-UHFFFAOYSA-N
MW653.13 g/mol
LogP13.89
Rot. Bonds20

About [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate

[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate (PubChem CID 162907160) has the molecular formula C45H80O2 and a molecular weight of 653.13 g/mol. Its IUPAC name is [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate.

Molecular Properties

Compound Name[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
PubChem CID162907160
Molecular FormulaC45H80O2
Molecular Weight653.13 g/mol
Exact Mass652.62
IUPAC Name[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCCC(C)C)CCC2(C)C4CCC3C1C
InChIInChI=1S/C45H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-41(46)47-39-28-30-44-33-45(44)32-31-42(6)37(35(4)23-21-22-34(2)3)27-29-43(42,7)40(45)26-25-38(44)36(39)5/h34-40H,8-33H2,1-7H3
InChIKeyYCUOKDHWQYZQGA-UHFFFAOYSA-N
XLogP13.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.13
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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,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
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201
[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
[(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
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 14060399
(3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 123557991
[(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
12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 565570
[(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
(1S,3R,6S,8R,9S,11R,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
CID 162866036
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

Frequently Asked Questions

What is the IUPAC name of [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate?
The IUPAC name of [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate (CID 162907160) is [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate.
What is the SMILES notation for [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate?
The canonical SMILES for [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCCC(C)C)CCC2(C)C4CCC3C1C.
What is the InChIKey of [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate?
The InChIKey is YCUOKDHWQYZQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-24-41(46)47-39-28-30-44-33-45(44)32-31-42(6)37(35(4)23-21-22-34(2)3)27-29-43(42,7)40(45)26-25-38(44)36(39)5/h34-40H,8-33H2,1-7H3.
What are the key properties of [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate?
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate has a molecular weight of 653.13 g/mol, XLogP of 13.89, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7,12,16-trimethyl-15-(6-methylheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate is sourced from PubChem (CID 162907160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).