(1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol

C28H42O4 — CID 10873914

IUPAC(1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]23O[C@@]24C=C[C@@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5
InChIInChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1
InChIKeySPQDOUZJNYLTPG-JZCQWWPHSA-N
MW442.64 g/mol
LogP5.75
Rot. Bonds4

About (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol

(1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol (PubChem CID 10873914) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol.

Molecular Properties

Compound Name(1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol
PubChem CID10873914
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name(1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]23O[C@@]24C=C[C@@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5
InChIInChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1
InChIKeySPQDOUZJNYLTPG-JZCQWWPHSA-N
XLogP5.75
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol?
The IUPAC name of (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol (CID 10873914) is (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol.
What is the SMILES notation for (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol?
The canonical SMILES for (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]23O[C@@]24C=C[C@@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5.
What is the InChIKey of (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol?
The InChIKey is SPQDOUZJNYLTPG-JZCQWWPHSA-N. The full InChI is InChI=1S/C28H42O4/c1-18(2)19(3)7-8-20(4)22-10-12-26-23(22,5)13-15-27-24(6)11-9-21(29)17-25(24,31-32-27)14-16-28(26,27)30-26/h7-8,14,16,18-22,29H,9-13,15,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1.
What are the key properties of (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol?
(1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol has a molecular weight of 442.64 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,9R,10R,13S,14S,17S)-9-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol is sourced from PubChem (CID 10873914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).