(2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol

C39H56O7 — CID 162658264

About (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol

(2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol (PubChem CID 162658264) has the molecular formula C39H56O7 and a molecular weight of 636.87 g/mol. Its IUPAC name is (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol.

Molecular Properties

• Compound Name: (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol
• PubChem CID: 162658264
• Molecular Formula: C39H56O7
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.40
• IUPAC Name: (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol
• SMILES: CC(O)(CO)[C@H]1C[C@H](O)[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](Cc7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)[C@@H](O)O1
• InChI: InChI=1S/C39H56O7/c1-35-16-14-29-36(2)15-13-24-18-25(17-23-9-7-6-8-10-23)45-22-37(24,3)30(36)20-31(42)39(29,5)28(35)12-11-26(35)33-27(41)19-32(46-34(33)43)38(4,44)21-40/h6-10,12-13,25-27,29-34,40-44H,11,14-22H2,1-5H3/t25-,26+,27+,29-,30-,31-,32-,33-,34+,35+,36-,37+,38?,39+/m1/s1
• InChIKey: KKWQDGPJKZRCCE-YJHRMRTBSA-N
• XLogP: 4.94
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol?

The IUPAC name of (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol (CID 162658264) is (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol.

What is the SMILES notation for (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol?

The canonical SMILES for (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol is CC(O)(CO)[C@H]1C[C@H](O)[C@@H]([C@@H]2CC=C3[C@]4(C)[C@H](O)C[C@@H]5[C@](C)(CC=C6C[C@@H](Cc7ccccc7)OC[C@@]65C)[C@H]4CC[C@]32C)[C@@H](O)O1.

What is the InChIKey of (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol?

The InChIKey is KKWQDGPJKZRCCE-YJHRMRTBSA-N. The full InChI is InChI=1S/C39H56O7/c1-35-16-14-29-36(2)15-13-24-18-25(17-23-9-7-6-8-10-23)45-22-37(24,3)30(36)20-31(42)39(29,5)28(35)12-11-26(35)33-27(41)19-32(46-34(33)43)38(4,44)21-40/h6-10,12-13,25-27,29-34,40-44H,11,14-22H2,1-5H3/t25-,26+,27+,29-,30-,31-,32-,33-,34+,35+,36-,37+,38?,39+/m1/s1.

What are the key properties of (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol?

(2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol has a molecular weight of 636.87 g/mol, XLogP of 4.94, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,6R)-3-[(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-11-hydroxy-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-6-yl]-6-(1,2-dihydroxypropan-2-yl)oxane-2,4-diol is sourced from PubChem (CID 162658264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).