(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol

C39H54O5 — CID 162652770

IUPAC(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol
SMILESC/C(=C\[C@H](O)C[C@H](CO)[C@@H]1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@@H](Cc5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C)CO
InChIInChI=1S/C39H54O5/c1-25(21-40)16-29(42)18-27(22-41)31-11-15-39-23-38(31,39)14-12-32-35(2)13-10-28-19-30(17-26-8-6-5-7-9-26)44-24-36(28,3)33(35)20-34(43)37(32,39)4/h5-10,12,14,16,27,29-34,40-43H,11,13,15,17-24H2,1-4H3/b25-16+/t27-,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1
InChIKeyKQTHVXYGGJOAQH-RHXHLZMWSA-N
MW602.86 g/mol
LogP6.02
Rot. Bonds8

About (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol

(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol (PubChem CID 162652770) has the molecular formula C39H54O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol.

Molecular Properties

Compound Name(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol
PubChem CID162652770
Molecular FormulaC39H54O5
Molecular Weight602.86 g/mol
Exact Mass602.40
IUPAC Name(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol
SMILESC/C(=C\[C@H](O)C[C@H](CO)[C@@H]1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@@H](Cc5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C)CO
InChIInChI=1S/C39H54O5/c1-25(21-40)16-29(42)18-27(22-41)31-11-15-39-23-38(31,39)14-12-32-35(2)13-10-28-19-30(17-26-8-6-5-7-9-26)44-24-36(28,3)33(35)20-34(43)37(32,39)4/h5-10,12,14,16,27,29-34,40-43H,11,13,15,17-24H2,1-4H3/b25-16+/t27-,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1
InChIKeyKQTHVXYGGJOAQH-RHXHLZMWSA-N
XLogP6.02
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol?
The IUPAC name of (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol (CID 162652770) is (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol.
What is the SMILES notation for (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol?
The canonical SMILES for (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol is C/C(=C\[C@H](O)C[C@H](CO)[C@@H]1CC[C@]23C[C@]12C=C[C@@H]1[C@@]2(C)CC=C4C[C@@H](Cc5ccccc5)OC[C@]4(C)[C@@H]2C[C@@H](O)[C@]13C)CO.
What is the InChIKey of (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol?
The InChIKey is KQTHVXYGGJOAQH-RHXHLZMWSA-N. The full InChI is InChI=1S/C39H54O5/c1-25(21-40)16-29(42)18-27(22-41)31-11-15-39-23-38(31,39)14-12-32-35(2)13-10-28-19-30(17-26-8-6-5-7-9-26)44-24-36(28,3)33(35)20-34(43)37(32,39)4/h5-10,12,14,16,27,29-34,40-43H,11,13,15,17-24H2,1-4H3/b25-16+/t27-,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-/m1/s1.
What are the key properties of (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol?
(E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol has a molecular weight of 602.86 g/mol, XLogP of 6.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S)-6-[(1S,2R,3R,5R,6R,9R,14S,15R,18S,19S)-9-benzyl-3-hydroxy-2,6,14-trimethyl-8-oxahexacyclo[16.3.1.01,18.02,15.05,14.06,11]docosa-11,16-dien-19-yl]-2-methylhept-2-ene-1,4,7-triol is sourced from PubChem (CID 162652770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).