(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate

C37H54O5 — CID 123290776

IUPAC(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c2cc(c(OC)c1OC)-c1cc(ccc1O)CCC=CCCC2
InChIInChI=1S/C37H54O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-34(39)42-35-30-23-20-17-15-16-19-22-29-25-26-33(38)31(27-29)32(28-30)36(40-2)37(35)41-3/h15-16,25-28,38H,4-14,17-24H2,1-3H3
InChIKeyVNJBIQWFJCRGQQ-UHFFFAOYSA-N
MW578.83 g/mol
LogP10.29
Rot. Bonds17

About (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate

(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate (PubChem CID 123290776) has the molecular formula C37H54O5 and a molecular weight of 578.83 g/mol. Its IUPAC name is (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate.

Molecular Properties

Compound Name(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate
PubChem CID123290776
Molecular FormulaC37H54O5
Molecular Weight578.83 g/mol
Exact Mass578.40
IUPAC Name(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c2cc(c(OC)c1OC)-c1cc(ccc1O)CCC=CCCC2
InChIInChI=1S/C37H54O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-34(39)42-35-30-23-20-17-15-16-19-22-29-25-26-33(38)31(27-29)32(28-30)36(40-2)37(35)41-3/h15-16,25-28,38H,4-14,17-24H2,1-3H3
InChIKeyVNJBIQWFJCRGQQ-UHFFFAOYSA-N
XLogP10.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
(2-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl) octanoate
CID 15339454
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate?
The IUPAC name of (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate (CID 123290776) is (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate.
What is the SMILES notation for (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate?
The canonical SMILES for (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1c2cc(c(OC)c1OC)-c1cc(ccc1O)CCC=CCCC2.
What is the InChIKey of (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate?
The InChIKey is VNJBIQWFJCRGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-34(39)42-35-30-23-20-17-15-16-19-22-29-25-26-33(38)31(27-29)32(28-30)36(40-2)37(35)41-3/h15-16,25-28,38H,4-14,17-24H2,1-3H3.
What are the key properties of (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate?
(17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate has a molecular weight of 578.83 g/mol, XLogP of 10.29, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-3,4-dimethoxy-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaenyl) hexadecanoate is sourced from PubChem (CID 123290776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).