(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

C27H44 — CID 140599437

IUPAC(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
SMILESCC/C(C)=C1\CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C27H44/c1-8-18(2)20-12-13-25(7)22-10-9-21-23(4,5)19(3)11-14-26(21)17-27(22,26)16-15-24(20,25)6/h19,21-22H,8-17H2,1-7H3/b20-18+/t19-,21?,22?,24+,25-,26+,27-/m0/s1
InChIKeyQRLBIMSJCKFREJ-VTASSHCTSA-N
MW368.65 g/mol
LogP8.17
Rot. Bonds1

About (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

(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 (PubChem CID 140599437) has the molecular formula C27H44 and a molecular weight of 368.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140599437
Molecular FormulaC27H44
Molecular Weight368.65 g/mol
Exact Mass368.34
IUPAC Name(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
SMILESCC/C(C)=C1\CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C27H44/c1-8-18(2)20-12-13-25(7)22-10-9-21-23(4,5)19(3)11-14-26(21)17-27(22,26)16-15-24(20,25)6/h19,21-22H,8-17H2,1-7H3/b20-18+/t19-,21?,22?,24+,25-,26+,27-/m0/s1
InChIKeyQRLBIMSJCKFREJ-VTASSHCTSA-N
XLogP8.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

2-[3-(6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)propyl]-2-propan-2-yloxirane
CID 145498765
(1S,3R,6S,8S,11S,12S,15R,16R)-15-[(2R)-but-3-en-2-yl]-6,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 159332098
(6R)-2-methyl-6-[(1S,6S,8S,11S,12S,15R,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptan-3-one
CID 70958500
(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
(NZ)-N-[1-[(1S,3R,6S,8R,11S,12S,16S)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethylidene]hydroxylamine
CID 139380730
2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane
CID 89137214
8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecane-6,16-dione
CID 163032288
[2-oxo-2-[(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-enyl]ethyl] acetate
CID 139380721
[(1S,4R,6R,8R,10S,11R,12S,13R,16S,18S)-4,6,8,12,17,17,18-heptamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methanol
CID 58469037
(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16S,18S,21R)-4,6,12,17,17,18-hexamethyl-11-triethylsilyloxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-methylprop-2-en-1-ol
CID 58468915
ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate
CID 162950313
(1R,3S,6S,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162953298

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C(C)=C1\CC[C@@]2(C)C3CCC4C(C)(C)[C@@H](C)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is QRLBIMSJCKFREJ-VTASSHCTSA-N. The full InChI is InChI=1S/C27H44/c1-8-18(2)20-12-13-25(7)22-10-9-21-23(4,5)19(3)11-14-26(21)17-27(22,26)16-15-24(20,25)6/h19,21-22H,8-17H2,1-7H3/b20-18+/t19-,21?,22?,24+,25-,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.65 g/mol, XLogP of 8.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140599437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).