(12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane

C31H52 — CID 145498691

IUPAC(12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
SMILESCC(C)CCC/C=C1\CC[C@@]2(C)C3CCC4C(C)(C)C(C)CCC45C(C)C35CCC12C
InChIInChI=1S/C31H52/c1-21(2)11-9-10-12-24-16-17-29(8)26-14-13-25-27(5,6)22(3)15-18-30(25)23(4)31(26,30)20-19-28(24,29)7/h12,21-23,25-26H,9-11,13-20H2,1-8H3/b24-12+/t22?,23?,25?,26?,28?,29-,30?,31?/m0/s1
InChIKeyGPCSKKPXISBGPS-MJMXKPTPSA-N
MW424.76 g/mol
LogP9.44
Rot. Bonds4

About (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane

(12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane (PubChem CID 145498691) has the molecular formula C31H52 and a molecular weight of 424.76 g/mol. Its IUPAC name is (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane.

Molecular Properties

Compound Name(12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
PubChem CID145498691
Molecular FormulaC31H52
Molecular Weight424.76 g/mol
Exact Mass424.41
IUPAC Name(12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
SMILESCC(C)CCC/C=C1\CC[C@@]2(C)C3CCC4C(C)(C)C(C)CCC45C(C)C35CCC12C
InChIInChI=1S/C31H52/c1-21(2)11-9-10-12-24-16-17-29(8)26-14-13-25-27(5,6)22(3)15-18-30(25)23(4)31(26,30)20-19-28(24,29)7/h12,21-23,25-26H,9-11,13-20H2,1-8H3/b24-12+/t22?,23?,25?,26?,28?,29-,30?,31?/m0/s1
InChIKeyGPCSKKPXISBGPS-MJMXKPTPSA-N
XLogP9.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.76
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,6S,12S,15E,16S)-15-butan-2-ylidene-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 140599437
(3Z,7E)-3a-methyl-3-(5-methylhexylidene)-7-[(2Z)-2-(3-methyl-4-methylidenecyclohexylidene)ethylidene]-1,2,4,5,6,7a-hexahydroindene
CID 143925025
1-[2,7,7,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethanol
CID 142335384
[(E)-[(3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-tributylstannane
CID 134887193
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490
(1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane
CID 144759455
4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 537069
(3S,5R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428675
(3R,5R,10R,13R,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029616
(3R,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162901433
(3S,10S,13R,14R)-4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6708537
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192

Frequently Asked Questions

What is the IUPAC name of (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The IUPAC name of (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane (CID 145498691) is (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane.
What is the SMILES notation for (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The canonical SMILES for (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane is CC(C)CCC/C=C1\CC[C@@]2(C)C3CCC4C(C)(C)C(C)CCC45C(C)C35CCC12C.
What is the InChIKey of (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The InChIKey is GPCSKKPXISBGPS-MJMXKPTPSA-N. The full InChI is InChI=1S/C31H52/c1-21(2)11-9-10-12-24-16-17-29(8)26-14-13-25-27(5,6)22(3)15-18-30(25)23(4)31(26,30)20-19-28(24,29)7/h12,21-23,25-26H,9-11,13-20H2,1-8H3/b24-12+/t22?,23?,25?,26?,28?,29-,30?,31?/m0/s1.
What are the key properties of (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
(12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane has a molecular weight of 424.76 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,15E)-2,6,7,7,12,16-hexamethyl-15-(5-methylhexylidene)pentacyclo[9.7.0.01,3.03,8.012,16]octadecane is sourced from PubChem (CID 145498691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).