[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

C38H62O12 — CID 163009328

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (PubChem CID 163009328) has the molecular formula C38H62O12 and a molecular weight of 710.90 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
• PubChem CID: 163009328
• Molecular Formula: C38H62O12
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.42
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate
• SMILES: CO[C@H]1O[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)C[C@]1(O)C(C)C
• InChI: InChI=1S/C38H62O12/c1-18(2)38(46)15-21(49-32(38)47-7)19(3)20-10-11-34(5)23-8-9-24-35(6,31(45)50-30-29(44)28(43)27(42)22(16-39)48-30)25(40)14-26(41)37(24)17-36(23,37)13-12-33(20,34)4/h18-30,32,39-44,46H,8-17H2,1-7H3/t19-,20+,21+,22+,23-,24-,25-,26-,27+,28-,29+,30-,32-,33+,34-,35-,36-,37+,38-/m0/s1
• InChIKey: RBBTUQXRVMDHNG-BOGKZEPFSA-N
• XLogP: 1.87
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.90
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate (CID 163009328) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate.

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

The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is CO[C@H]1O[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]23C)C[C@]1(O)C(C)C.

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

The InChIKey is RBBTUQXRVMDHNG-BOGKZEPFSA-N. The full InChI is InChI=1S/C38H62O12/c1-18(2)38(46)15-21(49-32(38)47-7)19(3)20-10-11-34(5)23-8-9-24-35(6,31(45)50-30-29(44)28(43)27(42)22(16-39)48-30)25(40)14-26(41)37(24)17-36(23,37)13-12-33(20,34)4/h18-30,32,39-44,46H,8-17H2,1-7H3/t19-,20+,21+,22+,23-,24-,25-,26-,27+,28-,29+,30-,32-,33+,34-,35-,36-,37+,38-/m0/s1.

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

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate has a molecular weight of 710.90 g/mol, XLogP of 1.87, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(1S)-1-[(2R,4S,5S)-4-hydroxy-5-methoxy-4-propan-2-yloxolan-2-yl]ethyl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylate is sourced from PubChem (CID 163009328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).