(1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

C23H34O7 — CID 162981356

IUPAC(1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILESCC(=O)CC[C@H]1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CCC[C@](C)(CO)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIInChI=1S/C23H34O7/c1-12(25)4-5-13-14-6-7-15-21-9-3-8-20(2,10-24)16(21)19(28)23(29,30-11-21)22(15,17(13)26)18(14)27/h13-16,18-19,24,27-29H,3-11H2,1-2H3/t13-,14+,15+,16-,18-,19+,20-,21-,22+,23-/m1/s1
InChIKeyBWHHPELUFIBVLL-PAZQFFCYSA-N
MW422.52 g/mol
LogP0.81
Rot. Bonds4

About (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

(1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (PubChem CID 162981356) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

Molecular Properties

Compound Name(1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID162981356
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name(1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
SMILESCC(=O)CC[C@H]1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CCC[C@](C)(CO)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIInChI=1S/C23H34O7/c1-12(25)4-5-13-14-6-7-15-21-9-3-8-20(2,10-24)16(21)19(28)23(29,30-11-21)22(15,17(13)26)18(14)27/h13-16,18-19,24,27-29H,3-11H2,1-2H3/t13-,14+,15+,16-,18-,19+,20-,21-,22+,23-/m1/s1
InChIKeyBWHHPELUFIBVLL-PAZQFFCYSA-N
XLogP0.81
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-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 (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The IUPAC name of (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (CID 162981356) is (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.
What is the SMILES notation for (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The canonical SMILES for (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is CC(=O)CC[C@H]1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12CCC[C@](C)(CO)[C@H]1[C@H](O)[C@@]3(O)OC2.
What is the InChIKey of (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
The InChIKey is BWHHPELUFIBVLL-PAZQFFCYSA-N. The full InChI is InChI=1S/C23H34O7/c1-12(25)4-5-13-14-6-7-15-21-9-3-8-20(2,10-24)16(21)19(28)23(29,30-11-21)22(15,17(13)26)18(14)27/h13-16,18-19,24,27-29H,3-11H2,1-2H3/t13-,14+,15+,16-,18-,19+,20-,21-,22+,23-/m1/s1.
What are the key properties of (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?
(1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one has a molecular weight of 422.52 g/mol, XLogP of 0.81, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,8R,9S,10S,11R,12S,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-(3-oxobutyl)-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is sourced from PubChem (CID 162981356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).