(1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one

C20H26O6 — CID 46883351

IUPAC(1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one
SMILESC=C1[C@@H]2CC(=O)[C@H]3[C@]45C=CC[C@@](C)(CO)[C@H]4[C@H](O)[C@](O)(OC5)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H26O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h3,5,11,13-16,21,23-25H,1,4,6-9H2,2H3/t11-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyCUCFNRCZJOPOQI-HGHYNIDZSA-N
MW362.42 g/mol
LogP0.15
Rot. Bonds1

About (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one

(1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one (PubChem CID 46883351) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one.

Molecular Properties

Compound Name(1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one
PubChem CID46883351
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one
SMILESC=C1[C@@H]2CC(=O)[C@H]3[C@]45C=CC[C@@](C)(CO)[C@H]4[C@H](O)[C@](O)(OC5)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H26O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h3,5,11,13-16,21,23-25H,1,4,6-9H2,2H3/t11-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyCUCFNRCZJOPOQI-HGHYNIDZSA-N
XLogP0.15
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one?
The IUPAC name of (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one (CID 46883351) is (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one.
What is the SMILES notation for (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one?
The canonical SMILES for (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one is C=C1[C@@H]2CC(=O)[C@H]3[C@]45C=CC[C@@](C)(CO)[C@H]4[C@H](O)[C@](O)(OC5)[C@]3(C2)[C@@H]1O.
What is the InChIKey of (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one?
The InChIKey is CUCFNRCZJOPOQI-HGHYNIDZSA-N. The full InChI is InChI=1S/C20H26O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h3,5,11,13-16,21,23-25H,1,4,6-9H2,2H3/t11-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one?
(1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one has a molecular weight of 362.42 g/mol, XLogP of 0.15, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,7R,8S,9R,10S,11R,12R)-7,9,10-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-14-en-3-one is sourced from PubChem (CID 46883351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).