(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol

C25H44O — CID 11530594

IUPAC(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1CCCC/C=C\C[C@]12O
InChIInChI=1S/C25H44O/c1-19(2)11-10-12-20(3)22-14-15-23-24(22,4)18-16-21-13-8-6-5-7-9-17-25(21,23)26/h7,9,19-23,26H,5-6,8,10-18H2,1-4H3/b9-7-/t20-,21-,22-,23-,24-,25+/m1/s1
InChIKeyKEKCQOBZRWSABE-FBHAMRBBSA-N
MW360.63 g/mol
LogP7.14
Rot. Bonds5

About (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol

(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol (PubChem CID 11530594) has the molecular formula C25H44O and a molecular weight of 360.63 g/mol. Its IUPAC name is (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol.

Molecular Properties

Compound Name(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol
PubChem CID11530594
Molecular FormulaC25H44O
Molecular Weight360.63 g/mol
Exact Mass360.34
IUPAC Name(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1CCCC/C=C\C[C@]12O
InChIInChI=1S/C25H44O/c1-19(2)11-10-12-20(3)22-14-15-23-24(22,4)18-16-21-13-8-6-5-7-9-17-25(21,23)26/h7,9,19-23,26H,5-6,8,10-18H2,1-4H3/b9-7-/t20-,21-,22-,23-,24-,25+/m1/s1
InChIKeyKEKCQOBZRWSABE-FBHAMRBBSA-N
XLogP7.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol with MolForge

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Related Compounds

(1R,4R,9E,12S,13R,16R,17R)-17-methyl-16-[(2R)-6-methylheptan-2-yl]tetracyclo[10.7.0.04,9.013,17]nonadeca-7,9-dien-12-ol
CID 101119614
(5R,7S,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-7,8-diol
CID 125031526
(5R,7R,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 125030036
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566
(10S,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 166052269
(5S,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91873736
(10R,13S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 6431239
(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 126760840
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 174413492
2,16-dimethyl-15-(6-methylheptan-2-yl)tetracyclo[9.7.0.02,8.012,16]octadecane
CID 4583932
(8R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecane
CID 45044383
(5S,7R,8S,9S,10R,13R,14S,17R)-4,4,7,10,13-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-5,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 10502684

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol?
The IUPAC name of (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol (CID 11530594) is (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol.
What is the SMILES notation for (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol?
The canonical SMILES for (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1CCCC/C=C\C[C@]12O.
What is the InChIKey of (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol?
The InChIKey is KEKCQOBZRWSABE-FBHAMRBBSA-N. The full InChI is InChI=1S/C25H44O/c1-19(2)11-10-12-20(3)22-14-15-23-24(22,4)18-16-21-13-8-6-5-7-9-17-25(21,23)26/h7,9,19-23,26H,5-6,8,10-18H2,1-4H3/b9-7-/t20-,21-,22-,23-,24-,25+/m1/s1.
What are the key properties of (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol?
(1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol has a molecular weight of 360.63 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R,9R,14Z)-6-methyl-5-[(2R)-6-methylheptan-2-yl]tricyclo[7.7.0.02,6]hexadec-14-en-1-ol is sourced from PubChem (CID 11530594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).