(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

C30H52O3 — CID 101011238

IUPAC(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
SMILESCC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H52O3/c1-19(2)22(32)8-7-20(3)21-11-13-28(6)24-10-9-23-26(4,18-31)25(33)12-14-29(23)17-30(24,29)16-15-27(21,28)5/h19-25,31-33H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1
InChIKeyUOZRVWUOMFNSLK-VTQNGORXSA-N
MW460.74 g/mol
LogP6.19
Rot. Bonds6

About (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

(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 (PubChem CID 101011238) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101011238
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name(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
SMILESCC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C30H52O3/c1-19(2)22(32)8-7-20(3)21-11-13-28(6)24-10-9-23-26(4,18-31)25(33)12-14-29(23)17-30(24,29)16-15-27(21,28)5/h19-25,31-33H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1
InChIKeyUOZRVWUOMFNSLK-VTQNGORXSA-N
XLogP6.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
6-[(1S,3R,8R,11S,12S,15S,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
CID 129316803
(1S,3R,6R,8R,11S,12S,15R,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 163050073
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2S)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 12760137
(1S,3S,6S,12S,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 59297121
(1R,3S,6S,8R,11S,12S,15R,16S)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162877129
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 124928655
(1S,3R,6S,12S,15R,16R)-15-[(2R)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162877128
(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
(3R)-3-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanoic acid
CID 70959581
(6R)-6-[(1S,3R,6S,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-1-en-3-one
CID 177489260
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-5,5,6-trimethylhept-6-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 101306728

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is UOZRVWUOMFNSLK-VTQNGORXSA-N. The full InChI is InChI=1S/C30H52O3/c1-19(2)22(32)8-7-20(3)21-11-13-28(6)24-10-9-23-26(4,18-31)25(33)12-14-29(23)17-30(24,29)16-15-27(21,28)5/h19-25,31-33H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.74 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101011238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).