(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol

C39H54O5 — CID 162648041

IUPAC(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol
SMILESC/C(=C\[C@H]1C[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(O)O1)CO
InChIInChI=1S/C39H54O5/c1-24(22-40)17-28-20-29(35(42)44-28)30-11-12-31-36(30,2)16-14-32-37(3)15-13-26-19-27(18-25-9-7-6-8-10-25)43-23-38(26,4)33(37)21-34(41)39(31,32)5/h6-10,12-13,17,27-30,32-35,40-42H,11,14-16,18-23H2,1-5H3/b24-17+/t27-,28+,29+,30+,32-,33-,34-,35?,36+,37-,38+,39+/m1/s1
InChIKeyDKIXYALQORKPPR-GDUIMUNGSA-N
MW602.86 g/mol
LogP6.77
Rot. Bonds5

About (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol

(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol (PubChem CID 162648041) has the molecular formula C39H54O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol.

Molecular Properties

Compound Name(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol
PubChem CID162648041
Molecular FormulaC39H54O5
Molecular Weight602.86 g/mol
Exact Mass602.40
IUPAC Name(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol
SMILESC/C(=C\[C@H]1C[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(O)O1)CO
InChIInChI=1S/C39H54O5/c1-24(22-40)17-28-20-29(35(42)44-28)30-11-12-31-36(30,2)16-14-32-37(3)15-13-26-19-27(18-25-9-7-6-8-10-25)43-23-38(26,4)33(37)21-34(41)39(31,32)5/h6-10,12-13,17,27-30,32-35,40-42H,11,14-16,18-23H2,1-5H3/b24-17+/t27-,28+,29+,30+,32-,33-,34-,35?,36+,37-,38+,39+/m1/s1
InChIKeyDKIXYALQORKPPR-GDUIMUNGSA-N
XLogP6.77
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol?
The IUPAC name of (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol (CID 162648041) is (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol.
What is the SMILES notation for (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol?
The canonical SMILES for (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol is C/C(=C\[C@H]1C[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(O)O1)CO.
What is the InChIKey of (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol?
The InChIKey is DKIXYALQORKPPR-GDUIMUNGSA-N. The full InChI is InChI=1S/C39H54O5/c1-24(22-40)17-28-20-29(35(42)44-28)30-11-12-31-36(30,2)16-14-32-37(3)15-13-26-19-27(18-25-9-7-6-8-10-25)43-23-38(26,4)33(37)21-34(41)39(31,32)5/h6-10,12-13,17,27-30,32-35,40-42H,11,14-16,18-23H2,1-5H3/b24-17+/t27-,28+,29+,30+,32-,33-,34-,35?,36+,37-,38+,39+/m1/s1.
What are the key properties of (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol?
(1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol has a molecular weight of 602.86 g/mol, XLogP of 6.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6S,10R,11R,13R,14R,17R)-17-benzyl-6-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-1,5,10,14-tetramethyl-16-oxapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-8,19-dien-11-ol is sourced from PubChem (CID 162648041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).