(1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane

C30H52 — CID 91746588

IUPAC(1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)CCC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H52/c1-20(2)21(3)10-11-23(5)24-14-16-28(7)26-13-12-25-22(4)9-8-15-29(25)19-30(26,29)18-17-27(24,28)6/h20-26H,8-19H2,1-7H3/t21-,22+,23+,24+,25-,26-,27+,28-,29+,30-/m0/s1
InChIKeyGYQYLPXFYDCSFX-PKWXLGMGSA-N
MW412.75 g/mol
LogP9.13
Rot. Bonds5

About (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane

(1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane (PubChem CID 91746588) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane.

Molecular Properties

Compound Name(1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
PubChem CID91746588
Molecular FormulaC30H52
Molecular Weight412.75 g/mol
Exact Mass412.41
IUPAC Name(1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
SMILESCC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)CCC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H52/c1-20(2)21(3)10-11-23(5)24-14-16-28(7)26-13-12-25-22(4)9-8-15-29(25)19-30(26,29)18-17-27(24,28)6/h20-26H,8-19H2,1-7H3/t21-,22+,23+,24+,25-,26-,27+,28-,29+,30-/m0/s1
InChIKeyGYQYLPXFYDCSFX-PKWXLGMGSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.75
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane with MolForge

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Related Compounds

(3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane
CID 123557991
[(1R,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162950670
(1S,3R,6S,11S,16R)-7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 5320201
15-(5,6-dimethylhept-5-en-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 131751460
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162952519
2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol
CID 145498721
15-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 14524553
[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 162859588
(1S,3R,6S,7R,8R,11S,12S,15R,16R)-7-(hydroxymethyl)-15-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 101011238
(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
(E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enal
CID 162960996
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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The IUPAC name of (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane (CID 91746588) is (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane.
What is the SMILES notation for (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The canonical SMILES for (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane is CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)CCC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
The InChIKey is GYQYLPXFYDCSFX-PKWXLGMGSA-N. The full InChI is InChI=1S/C30H52/c1-20(2)21(3)10-11-23(5)24-14-16-28(7)26-13-12-25-22(4)9-8-15-29(25)19-30(26,29)18-17-27(24,28)6/h20-26H,8-19H2,1-7H3/t21-,22+,23+,24+,25-,26-,27+,28-,29+,30-/m0/s1.
What are the key properties of (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane?
(1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane has a molecular weight of 412.75 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane is sourced from PubChem (CID 91746588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).