[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

C36H60O12 — CID 162823156

About [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (PubChem CID 162823156) has the molecular formula C36H60O12 and a molecular weight of 684.86 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
• PubChem CID: 162823156
• Molecular Formula: C36H60O12
• Molecular Weight: 684.86 g/mol
• Exact Mass: 684.41
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
• SMILES: C[C@H]([C@H](O)C[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)C[C@@H](O)[C@]45C[C@]35CC[C@]12C
• InChI: InChI=1S/C36H60O12/c1-17(19(38)13-23(39)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-28(44)27(43)26(42)20(15-37)47-29)24(40)14-25(41)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22-,23-,24-,25+,26+,27+,28+,29+,32+,33-,34-,35+,36-/m0/s1
• InChIKey: UDYCCPYDNBPKHY-SGTYYGCCSA-N
• XLogP: 0.60
• TPSA: 217.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.86
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (CID 162823156) is [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is C[C@H]([C@H](O)C[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)C[C@@H](O)[C@]45C[C@]35CC[C@]12C.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?

The InChIKey is UDYCCPYDNBPKHY-SGTYYGCCSA-N. The full InChI is InChI=1S/C36H60O12/c1-17(19(38)13-23(39)31(2,3)46)18-9-10-33(5)21-7-8-22-34(6,30(45)48-29-28(44)27(43)26(42)20(15-37)47-29)24(40)14-25(41)36(22)16-35(21,36)12-11-32(18,33)4/h17-29,37-44,46H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22-,23-,24-,25+,26+,27+,28+,29+,32+,33-,34-,35+,36-/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate?

[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate has a molecular weight of 684.86 g/mol, XLogP of 0.60, 8 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3R,4R,6S,7S,8R,11R,12S,15R,16R)-4,6-dihydroxy-7,12,16-trimethyl-15-[(2S,3R,5S)-3,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is sourced from PubChem (CID 162823156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).