(1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

C22H34O8 — CID 56683362

IUPAC(1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILESCOC[C@@H]1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC
InChIInChI=1S/C22H34O8/c1-19(2)6-5-7-20-13-12(23)8-10-11(9-28-3)16(25)21(13,15(10)24)22(27,17(26)14(19)20)30-18(20)29-4/h10-15,17-18,23-24,26-27H,5-9H2,1-4H3/t10-,11-,12-,13-,14+,15+,17-,18-,20-,21+,22+/m0/s1
InChIKeyPJMGRTQORMIETN-QVGZGZCOSA-N
MW426.51 g/mol
LogP0.05
Rot. Bonds3

About (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

(1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (PubChem CID 56683362) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

Molecular Properties

Compound Name(1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID56683362
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name(1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILESCOC[C@@H]1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC
InChIInChI=1S/C22H34O8/c1-19(2)6-5-7-20-13-12(23)8-10-11(9-28-3)16(25)21(13,15(10)24)22(27,17(26)14(19)20)30-18(20)29-4/h10-15,17-18,23-24,26-27H,5-9H2,1-4H3/t10-,11-,12-,13-,14+,15+,17-,18-,20-,21+,22+/m0/s1
InChIKeyPJMGRTQORMIETN-QVGZGZCOSA-N
XLogP0.05
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The IUPAC name of (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (CID 56683362) is (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.
What is the SMILES notation for (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The canonical SMILES for (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is COC[C@@H]1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)O[C@@H]2OC.
What is the InChIKey of (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The InChIKey is PJMGRTQORMIETN-QVGZGZCOSA-N. The full InChI is InChI=1S/C22H34O8/c1-19(2)6-5-7-20-13-12(23)8-10-11(9-28-3)16(25)21(13,15(10)24)22(27,17(26)14(19)20)30-18(20)29-4/h10-15,17-18,23-24,26-27H,5-9H2,1-4H3/t10-,11-,12-,13-,14+,15+,17-,18-,20-,21+,22+/m0/s1.
What are the key properties of (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
(1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one has a molecular weight of 426.51 g/mol, XLogP of 0.05, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,6R,8R,9S,10S,11R,16S,18R)-3,9,10,18-tetrahydroxy-16-methoxy-6-(methoxymethyl)-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is sourced from PubChem (CID 56683362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).