(1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one

C21H28O6 — CID 10474663

IUPAC(1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one
SMILESO=C1C=C2CCC3C4CC[C@H](C(=O)CO)[C@@]45C[C@H](OC5O)[C@@H]3[C@@]2(CO)CC1
InChIInChI=1S/C21H28O6/c22-9-16(25)15-4-3-14-13-2-1-11-7-12(24)5-6-20(11,10-23)18(13)17-8-21(14,15)19(26)27-17/h7,13-15,17-19,22-23,26H,1-6,8-10H2/t13?,14?,15-,17+,18-,19?,20-,21-/m1/s1
InChIKeyOWOVHXOCWCFWTF-ZVRREPJHSA-N
MW376.45 g/mol
LogP0.98
Rot. Bonds3

About (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one

(1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one (PubChem CID 10474663) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one.

Molecular Properties

Compound Name(1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one
PubChem CID10474663
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one
SMILESO=C1C=C2CCC3C4CC[C@H](C(=O)CO)[C@@]45C[C@H](OC5O)[C@@H]3[C@@]2(CO)CC1
InChIInChI=1S/C21H28O6/c22-9-16(25)15-4-3-14-13-2-1-11-7-12(24)5-6-20(11,10-23)18(13)17-8-21(14,15)19(26)27-17/h7,13-15,17-19,22-23,26H,1-6,8-10H2/t13?,14?,15-,17+,18-,19?,20-,21-/m1/s1
InChIKeyOWOVHXOCWCFWTF-ZVRREPJHSA-N
XLogP0.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one with MolForge

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Related Compounds

3-hydroxy-4-[(1R,2S,5S,6S,14R,15S)-18-hydroxy-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-2-yl]-4-oxobutanoic acid
CID 22794435
5-[2-[(1R,2S,5S,6S,14R,15S)-18-hydroxy-14-methyl-11-oxo-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-2-yl]-2-oxoethoxy]-3-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 70541835
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
2-hydroxy-1-(11,12,18-trihydroxy-14-methyl-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadecan-2-yl)ethanone
CID 71340415
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxy-6-[(8R,9R,10R,11S,13R,14R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbonyl]oxane-2-carboxylic acid
CID 68646319
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(1S,2S,3R,11S,12S,15S,16R,19R)-16-hydroxy-3,16-dimethyl-17,21-dioxahexacyclo[16.2.1.02,11.03,8.012,19.015,19]henicos-7-en-6-one
CID 24843161
(8R,9R,10S,13S,14R,17R)-17-acetyl-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7004685
11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4588595
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720

Frequently Asked Questions

What is the IUPAC name of (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one?
The IUPAC name of (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one (CID 10474663) is (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one.
What is the SMILES notation for (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one?
The canonical SMILES for (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one is O=C1C=C2CCC3C4CC[C@H](C(=O)CO)[C@@]45C[C@H](OC5O)[C@@H]3[C@@]2(CO)CC1.
What is the InChIKey of (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one?
The InChIKey is OWOVHXOCWCFWTF-ZVRREPJHSA-N. The full InChI is InChI=1S/C21H28O6/c22-9-16(25)15-4-3-14-13-2-1-11-7-12(24)5-6-20(11,10-23)18(13)17-8-21(14,15)19(26)27-17/h7,13-15,17-19,22-23,26H,1-6,8-10H2/t13?,14?,15-,17+,18-,19?,20-,21-/m1/s1.
What are the key properties of (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one?
(1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one has a molecular weight of 376.45 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,14S,15S,16S)-18-hydroxy-2-(2-hydroxyacetyl)-14-(hydroxymethyl)-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-9-en-11-one is sourced from PubChem (CID 10474663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).