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

C28H42O — CID 5363271

IUPAC14-[(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
SMILESCC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C45CC4CCC5(C)C3=CCC21C
InChIInChI=1S/C28H42O/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(29)28-16-20(28)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29H,9-11,13-14,16H2,1-6H3/b8-7+
InChIKeyXGAVJWARXUCCJQ-BQYQJAHWSA-N
MW394.64 g/mol
LogP6.94
Rot. Bonds4

About 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

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 (PubChem CID 5363271) has the molecular formula C28H42O and a molecular weight of 394.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[(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
PubChem CID5363271
Molecular FormulaC28H42O
Molecular Weight394.64 g/mol
Exact Mass394.32
IUPAC Name14-[(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
SMILESCC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C45CC4CCC5(C)C3=CCC21C
InChIInChI=1S/C28H42O/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(29)28-16-20(28)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29H,9-11,13-14,16H2,1-6H3/b8-7+
InChIKeyXGAVJWARXUCCJQ-BQYQJAHWSA-N
XLogP6.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(3R,5R,10R,13S,14R,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125036116
[(3R,5R,10R,13S,14S,17R)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125029472
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
17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,6,14-tetrol
CID 78163698
(2R,3R,4S,5S,6R)-2-[[(3S,6R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-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 102195009
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
(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,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
(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
(1S,2S,5R,6R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 129373412
(3S,5R,6R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,5,14-triol
CID 146682452
(1S,2R,6R,10R,13S,15S)-5-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
CID 163186444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C45CC4CCC5(C)C3=CCC21C.
What is the InChIKey of 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?
The InChIKey is XGAVJWARXUCCJQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H42O/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(29)28-16-20(28)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,12,15,17-20,22-23,25,29H,9-11,13-14,16H2,1-6H3/b8-7+.
What are the key properties of 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?
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 has a molecular weight of 394.64 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5363271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).