(5R)-5-[(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-propan-2-ylhexane-1,2-diol

C31H54O3 — CID 11719841

IUPAC(5R)-5-[(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-propan-2-ylhexane-1,2-diol
SMILESCC(C)C(O)(CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H54O3/c1-20(2)31(34,19-32)15-10-21(3)22-11-13-28(7)24-9-8-23-26(4,5)25(33)12-14-29(23)18-30(24,29)17-16-27(22,28)6/h20-25,32-34H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+,31?/m1/s1
InChIKeyMIOVJQHOYRSEBK-ZWZRWJRUSA-N
MW474.77 g/mol
LogP6.58
Rot. Bonds6

About (5R)-5-[(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-propan-2-ylhexane-1,2-diol

(5R)-5-[(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-propan-2-ylhexane-1,2-diol (PubChem CID 11719841) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (5R)-5-[(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-propan-2-ylhexane-1,2-diol.

Molecular Properties

Compound Name(5R)-5-[(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-propan-2-ylhexane-1,2-diol
PubChem CID11719841
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name(5R)-5-[(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-propan-2-ylhexane-1,2-diol
SMILESCC(C)C(O)(CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C31H54O3/c1-20(2)31(34,19-32)15-10-21(3)22-11-13-28(7)24-9-8-23-26(4,5)25(33)12-14-29(23)18-30(24,29)17-16-27(22,28)6/h20-25,32-34H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+,31?/m1/s1
InChIKeyMIOVJQHOYRSEBK-ZWZRWJRUSA-N
XLogP6.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[(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-propan-2-ylhexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(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-propan-2-ylhexane-1,2-diol?
The IUPAC name of (5R)-5-[(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-propan-2-ylhexane-1,2-diol (CID 11719841) is (5R)-5-[(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-propan-2-ylhexane-1,2-diol.
What is the SMILES notation for (5R)-5-[(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-propan-2-ylhexane-1,2-diol?
The canonical SMILES for (5R)-5-[(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-propan-2-ylhexane-1,2-diol is CC(C)C(O)(CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (5R)-5-[(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-propan-2-ylhexane-1,2-diol?
The InChIKey is MIOVJQHOYRSEBK-ZWZRWJRUSA-N. The full InChI is InChI=1S/C31H54O3/c1-20(2)31(34,19-32)15-10-21(3)22-11-13-28(7)24-9-8-23-26(4,5)25(33)12-14-29(23)18-30(24,29)17-16-27(22,28)6/h20-25,32-34H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+,31?/m1/s1.
What are the key properties of (5R)-5-[(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-propan-2-ylhexane-1,2-diol?
(5R)-5-[(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-propan-2-ylhexane-1,2-diol has a molecular weight of 474.77 g/mol, XLogP of 6.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(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-propan-2-ylhexane-1,2-diol is sourced from PubChem (CID 11719841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).