14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol

C28H44O2 — CID 85259762

IUPAC14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol
SMILESCC(C)C(C)C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C(=CCC21C)O3
InChIInChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)23-10-11-24-25-12-9-21-17-22(29)13-15-27(21,5)26(30-25)14-16-28(23,24)6/h7-8,12,14,18-24,29H,9-11,13,15-17H2,1-6H3
InChIKeyCINZVIXZRUAXFE-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.26
Rot. Bonds4

About 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol

14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol (PubChem CID 85259762) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol.

Molecular Properties

Compound Name14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol
PubChem CID85259762
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol
SMILESCC(C)C(C)C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C(=CCC21C)O3
InChIInChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)23-10-11-24-25-12-9-21-17-22(29)13-15-27(21,5)26(30-25)14-16-28(23,24)6/h7-8,12,14,18-24,29H,9-11,13,15-17H2,1-6H3
InChIKeyCINZVIXZRUAXFE-UHFFFAOYSA-N
XLogP7.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol with MolForge

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Related Compounds

(3S,5S,9R,10S,13S,14R,17R)-17-[(Z,2S,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-ol
CID 162959132
17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 86091041
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162920764
(8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21159878
(3S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101281067
(3S,8S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 156818354
(9S)-17-[(E)-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-ol
CID 142211604
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-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-ol
CID 5283660
14-[(E)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadeca-1(17),9-dien-8-ol
CID 5363271
(3R,5R,10S,13R,14S,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 125032042
(2R,3R,4S,5S,6R)-2-[[(3S,5S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71523905
(3S,5S,6R,9R,10R,13R,14R,17R)-17-[(E,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]phenanthrene-3,6-diol
CID 14162393

Frequently Asked Questions

What is the IUPAC name of 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol?
The IUPAC name of 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol (CID 85259762) is 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol.
What is the SMILES notation for 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol?
The canonical SMILES for 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol is CC(C)C(C)C=CC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C(=CCC21C)O3.
What is the InChIKey of 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol?
The InChIKey is CINZVIXZRUAXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)23-10-11-24-25-12-9-21-17-22(29)13-15-27(21,5)26(30-25)14-16-28(23,24)6/h7-8,12,14,18-24,29H,9-11,13,15-17H2,1-6H3.
What are the key properties of 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol?
14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol has a molecular weight of 412.66 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-18-oxatetracyclo[8.7.1.02,7.011,15]octadeca-1(17),9-dien-5-ol is sourced from PubChem (CID 85259762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).