[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate

C40H60O6 — CID 59576702

About [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate

[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate (PubChem CID 59576702) has the molecular formula C40H60O6 and a molecular weight of 636.91 g/mol. Its IUPAC name is [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate.

Molecular Properties

• Compound Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
• PubChem CID: 59576702
• Molecular Formula: C40H60O6
• Molecular Weight: 636.91 g/mol
• Exact Mass: 636.44
• IUPAC Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
• SMILES: CO[C@H]1C[C@@]2(C)C3C[C@H](OC)[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccc5)CC[C@@]45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1
• InChI: InChI=1S/C40H60O6/c1-34(2)29(45-33(41)25-14-12-11-13-15-25)17-19-40-24-39(40)21-20-36(5)32(38(7)18-16-30(46-38)35(3,4)44-10)27(43-9)23-37(36,6)28(39)22-26(42-8)31(34)40/h11-15,26-32H,16-24H2,1-10H3/t26-,27-,28?,29-,30-,31-,32-,36+,37-,38+,39?,40+/m0/s1
• InChIKey: GPWIZJQIUCOLQW-HEXXLSAGSA-N
• XLogP: 8.26
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.91
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?

The IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate (CID 59576702) is [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate.

What is the SMILES notation for [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?

The canonical SMILES for [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate is CO[C@H]1C[C@@]2(C)C3C[C@H](OC)[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccc5)CC[C@@]45CC35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)OC)O1.

What is the InChIKey of [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?

The InChIKey is GPWIZJQIUCOLQW-HEXXLSAGSA-N. The full InChI is InChI=1S/C40H60O6/c1-34(2)29(45-33(41)25-14-12-11-13-15-25)17-19-40-24-39(40)21-20-36(5)32(38(7)18-16-30(46-38)35(3,4)44-10)27(43-9)23-37(36,6)28(39)22-26(42-8)31(34)40/h11-15,26-32H,16-24H2,1-10H3/t26-,27-,28?,29-,30-,31-,32-,36+,37-,38+,39?,40+/m0/s1.

What are the key properties of [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?

[(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate has a molecular weight of 636.91 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,8R,9S,12S,14S,15R,16R)-9,14-dimethoxy-15-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate is sourced from PubChem (CID 59576702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).