(1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol

C39H54O5 — CID 162654005

IUPAC(1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol
SMILESC/C(=C\[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CC=C5C[C@@H](Cc6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)C(O)O1)CO
InChIInChI=1S/C39H54O5/c1-24(21-40)16-28-19-29(34(42)44-28)30-11-15-39-22-38(30,39)14-12-31-35(2)13-10-26-18-27(17-25-8-6-5-7-9-25)43-23-36(26,3)32(35)20-33(41)37(31,39)4/h5-10,16,27-34,40-42H,11-15,17-23H2,1-4H3/b24-16+/t27-,28+,29+,30+,31-,32-,33-,34?,35-,36+,37+,38-,39-/m1/s1
InChIKeyWWJPWIFNEWIOIK-NBOWLRISSA-N
MW602.86 g/mol
LogP6.61
Rot. Bonds5

About (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol

(1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol (PubChem CID 162654005) has the molecular formula C39H54O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol
PubChem CID162654005
Molecular FormulaC39H54O5
Molecular Weight602.86 g/mol
Exact Mass602.40
IUPAC Name(1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol
SMILESC/C(=C\[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CC=C5C[C@@H](Cc6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)C(O)O1)CO
InChIInChI=1S/C39H54O5/c1-24(21-40)16-28-19-29(34(42)44-28)30-11-15-39-22-38(30,39)14-12-31-35(2)13-10-26-18-27(17-25-8-6-5-7-9-25)43-23-36(26,3)32(35)20-33(41)37(31,39)4/h5-10,16,27-34,40-42H,11-15,17-23H2,1-4H3/b24-16+/t27-,28+,29+,30+,31-,32-,33-,34?,35-,36+,37+,38-,39-/m1/s1
InChIKeyWWJPWIFNEWIOIK-NBOWLRISSA-N
XLogP6.61
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 ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol?
The IUPAC name of (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol (CID 162654005) is (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol.
What is the SMILES notation for (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol?
The canonical SMILES for (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol is C/C(=C\[C@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CC=C5C[C@@H](Cc6ccccc6)OC[C@]5(C)[C@@H]3C[C@@H](O)[C@]24C)C(O)O1)CO.
What is the InChIKey of (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol?
The InChIKey is WWJPWIFNEWIOIK-NBOWLRISSA-N. The full InChI is InChI=1S/C39H54O5/c1-24(21-40)16-28-19-29(34(42)44-28)30-11-15-39-22-38(30,39)14-12-31-35(2)13-10-26-18-27(17-25-8-6-5-7-9-25)43-23-36(26,3)32(35)20-33(41)37(31,39)4/h5-10,16,27-34,40-42H,11-15,17-23H2,1-4H3/b24-16+/t27-,28+,29+,30+,31-,32-,33-,34?,35-,36+,37+,38-,39-/m1/s1.
What are the key properties of (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol?
(1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol has a molecular weight of 602.86 g/mol, XLogP of 6.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R,6R,9R,14S,15R,18R,19S)-9-benzyl-19-[(3S,5R)-2-hydroxy-5-[(E)-3-hydroxy-2-methylprop-1-enyl]oxolan-3-yl]-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docos-11-en-3-ol is sourced from PubChem (CID 162654005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).