1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol

C31H54O — CID 118894613

IUPAC1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol
SMILESC=C(CCC(C)C1CCC2(C)CCCC3C(C)C(O)CCC3(C)C(=C)CCC12C)C(C)C
InChIInChI=1S/C31H54O/c1-21(2)22(3)12-13-23(4)26-15-18-29(7)17-10-11-27-25(6)28(32)16-19-30(27,8)24(5)14-20-31(26,29)9/h21,23,25-28,32H,3,5,10-20H2,1-2,4,6-9H3
InChIKeyMYPGEODHWYFTRL-UHFFFAOYSA-N
MW442.77 g/mol
LogP8.97
Rot. Bonds5

About 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol

1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol (PubChem CID 118894613) has the molecular formula C31H54O and a molecular weight of 442.77 g/mol. Its IUPAC name is 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol.

Molecular Properties

Compound Name1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol
PubChem CID118894613
Molecular FormulaC31H54O
Molecular Weight442.77 g/mol
Exact Mass442.42
IUPAC Name1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol
SMILESC=C(CCC(C)C1CCC2(C)CCCC3C(C)C(O)CCC3(C)C(=C)CCC12C)C(C)C
InChIInChI=1S/C31H54O/c1-21(2)22(3)12-13-23(4)26-15-18-29(7)17-10-11-27-25(6)28(32)16-19-30(27,8)24(5)14-20-31(26,29)9/h21,23,25-28,32H,3,5,10-20H2,1-2,4,6-9H3
InChIKeyMYPGEODHWYFTRL-UHFFFAOYSA-N
XLogP8.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol with MolForge

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Related Compounds

(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 5283649
(1R,2S,5S,6S,9S,11R,14R,15R)-2,6,11,15-tetramethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecane-5,9-diol
CID 162817212
4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130355001
4,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14845297
(3S,9S,13R)-9-ethyl-4,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,8,10,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 5316248
10,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 633909
(3S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157009909
4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 14704503
(1S,3R,6S,7S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,7,9-triol
CID 10718174
(10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-5-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68987154
trisodium;[(2S,3S,5S,6S,8S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3-disulfonatooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] sulfate
CID 10842757
[(4S,5S)-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427310

Frequently Asked Questions

What is the IUPAC name of 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol?
The IUPAC name of 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol (CID 118894613) is 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol.
What is the SMILES notation for 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol?
The canonical SMILES for 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol is C=C(CCC(C)C1CCC2(C)CCCC3C(C)C(O)CCC3(C)C(=C)CCC12C)C(C)C.
What is the InChIKey of 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol?
The InChIKey is MYPGEODHWYFTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O/c1-21(2)22(3)12-13-23(4)26-15-18-29(7)17-10-11-27-25(6)28(32)16-19-30(27,8)24(5)14-20-31(26,29)9/h21,23,25-28,32H,3,5,10-20H2,1-2,4,6-9H3.
What are the key properties of 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol?
1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol has a molecular weight of 442.77 g/mol, XLogP of 8.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9,14-tetramethyl-2-methylidene-6-(6-methyl-5-methylideneheptan-2-yl)tricyclo[11.4.0.05,9]heptadecan-15-ol is sourced from PubChem (CID 118894613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).