[5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate

C38H58O3 — CID 6612704

IUPAC[5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate
SMILESCCCCCC(=O)c1cc2ccc1C1CCC(C(C)C=CC(C)C(C)C)C1(C)CCC=C(C)CCC(OC(C)=O)C2
InChIInChI=1S/C38H58O3/c1-9-10-11-14-37(40)34-25-31-18-20-33(34)36-22-21-35(29(6)17-16-28(5)26(2)3)38(36,8)23-12-13-27(4)15-19-32(24-31)41-30(7)39/h13,16-18,20,25-26,28-29,32,35-36H,9-12,14-15,19,21-24H2,1-8H3
InChIKeyZHRVULQZEASYEW-UHFFFAOYSA-N
MW562.88 g/mol
LogP10.43
Rot. Bonds10

About [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate

[5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate (PubChem CID 6612704) has the molecular formula C38H58O3 and a molecular weight of 562.88 g/mol. Its IUPAC name is [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate.

Molecular Properties

Compound Name[5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate
PubChem CID6612704
Molecular FormulaC38H58O3
Molecular Weight562.88 g/mol
Exact Mass562.44
IUPAC Name[5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate
SMILESCCCCCC(=O)c1cc2ccc1C1CCC(C(C)C=CC(C)C(C)C)C1(C)CCC=C(C)CCC(OC(C)=O)C2
InChIInChI=1S/C38H58O3/c1-9-10-11-14-37(40)34-25-31-18-20-33(34)36-22-21-35(29(6)17-16-28(5)26(2)3)38(36,8)23-12-13-27(4)15-19-32(24-31)41-30(7)39/h13,16-18,20,25-26,28-29,32,35-36H,9-12,14-15,19,21-24H2,1-8H3
InChIKeyZHRVULQZEASYEW-UHFFFAOYSA-N
XLogP10.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.88
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate with MolForge

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Related Compounds

methyl (5R,6R,9E,13S)-13-hydroxy-6,10-dimethyl-5-[(E,2R,5S)-5-methylhept-3-en-2-yl]tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylate
CID 11225104
[(3S,10S,13R)-17-[(E,2S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6432813
[(3S,10S,13R,14R,17S)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162915384
[(10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57373494
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903
[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11792463
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] acetate
CID 58687215
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
[(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] decanoate
CID 163203235
[17-(5,6-dimethylhept-3-en-2-yl)-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] octadecanoate
CID 163065574
[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 86159635

Frequently Asked Questions

What is the IUPAC name of [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate?
The IUPAC name of [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate (CID 6612704) is [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate.
What is the SMILES notation for [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate?
The canonical SMILES for [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate is CCCCCC(=O)c1cc2ccc1C1CCC(C(C)C=CC(C)C(C)C)C1(C)CCC=C(C)CCC(OC(C)=O)C2.
What is the InChIKey of [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate?
The InChIKey is ZHRVULQZEASYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O3/c1-9-10-11-14-37(40)34-25-31-18-20-33(34)36-22-21-35(29(6)17-16-28(5)26(2)3)38(36,8)23-12-13-27(4)15-19-32(24-31)41-30(7)39/h13,16-18,20,25-26,28-29,32,35-36H,9-12,14-15,19,21-24H2,1-8H3.
What are the key properties of [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate?
[5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate has a molecular weight of 562.88 g/mol, XLogP of 10.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5,6-dimethylhept-3-en-2-yl)-17-hexanoyl-6,10-dimethyl-13-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl] acetate is sourced from PubChem (CID 6612704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).