(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

C31H52O2 — CID 162867176

IUPAC(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCC(C)[C@@]1(C)CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CO1
InChIInChI=1S/C31H52O2/c1-20(2)29(7)14-10-21(18-33-29)22-11-13-28(6)24-9-8-23-26(3,4)25(32)12-15-30(23)19-31(24,30)17-16-27(22,28)5/h20-25,32H,8-19H2,1-7H3/t21-,22+,23+,24-,25-,27+,28-,29+,30+,31-/m0/s1
InChIKeyQGUCSIMOQIAADS-KBDWXNGFSA-N
MW456.76 g/mol
LogP7.63
Rot. Bonds2

About (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (PubChem CID 162867176) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.

Molecular Properties

Compound Name(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID162867176
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
SMILESCC(C)[C@@]1(C)CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CO1
InChIInChI=1S/C31H52O2/c1-20(2)29(7)14-10-21(18-33-29)22-11-13-28(6)24-9-8-23-26(3,4)25(32)12-15-30(23)19-31(24,30)17-16-27(22,28)5/h20-25,32H,8-19H2,1-7H3/t21-,22+,23+,24-,25-,27+,28-,29+,30+,31-/m0/s1
InChIKeyQGUCSIMOQIAADS-KBDWXNGFSA-N
XLogP7.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[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)-7,7,12,16-tetramethyl-15-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 10550282
(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
(5S,6S)-5-hydroxy-6-[(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]-2-methylhept-2-en-4-one
CID 71658234
(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
(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
15-(5,6-dimethylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 91444391
7,7,12,16-tetramethyl-15-(6-methylhepta-4,6-dien-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 85226353
(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
(6R)-6-[(1S,3R,6S,8R,11R,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 162922321
(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
(6R)-6-[(1S,3R,6S,8S,11R,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 162922323

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The IUPAC name of (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol (CID 162867176) is (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol.
What is the SMILES notation for (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The canonical SMILES for (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is CC(C)[C@@]1(C)CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)CO1.
What is the InChIKey of (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
The InChIKey is QGUCSIMOQIAADS-KBDWXNGFSA-N. The full InChI is InChI=1S/C31H52O2/c1-20(2)29(7)14-10-21(18-33-29)22-11-13-28(6)24-9-8-23-26(3,4)25(32)12-15-30(23)19-31(24,30)17-16-27(22,28)5/h20-25,32H,8-19H2,1-7H3/t21-,22+,23+,24-,25-,27+,28-,29+,30+,31-/m0/s1.
What are the key properties of (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol?
(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol has a molecular weight of 456.76 g/mol, XLogP of 7.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(3R,6R)-6-methyl-6-propan-2-yloxan-3-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol is sourced from PubChem (CID 162867176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).