(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol

C17H30O9 — CID 70861837

IUPAC(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
SMILESCCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@@H](O)C2O)C(O)[C@@H]3O
InChIInChI=1S/C17H30O9/c1-2-9-8-5-3-4-6-23-16-14(22)12(20)15(10(7-18)25-16)26-17(24-9)13(21)11(8)19/h8-22H,2-7H2,1H3/t8?,9?,10?,11-,12+,13?,14?,15?,16+,17-/m1/s1
InChIKeyCHNAVASHRGHDGP-FGADWEHLSA-N
MW378.42 g/mol
LogP-1.52
Rot. Bonds2

About (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol

(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol (PubChem CID 70861837) has the molecular formula C17H30O9 and a molecular weight of 378.42 g/mol. Its IUPAC name is (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol.

Molecular Properties

Compound Name(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
PubChem CID70861837
Molecular FormulaC17H30O9
Molecular Weight378.42 g/mol
Exact Mass378.19
IUPAC Name(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
SMILESCCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@@H](O)C2O)C(O)[C@@H]3O
InChIInChI=1S/C17H30O9/c1-2-9-8-5-3-4-6-23-16-14(22)12(20)15(10(7-18)25-16)26-17(24-9)13(21)11(8)19/h8-22H,2-7H2,1H3/t8?,9?,10?,11-,12+,13?,14?,15?,16+,17-/m1/s1
InChIKeyCHNAVASHRGHDGP-FGADWEHLSA-N
XLogP-1.52
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,10,15,20,25,30,39-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,36,38-tetradecaoxaoctacyclo[35.2.2.23,6.28,11.213,16.218,21.223,26.228,31]tripentacontane-40,41,42,43,44,45,46,47,48,49,50,51,52,53-tetradecol
CID 176648323
5-(hydroxymethyl)-14-methyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 20871358
(3R,12S,15R,17S)-14-(hydroxymethyl)-5-[3-(methylamino)but-3-enyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 157147480
1-[[methyl-[[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylcarbamothioylamino]methyl]amino]methyl]-3-[[(3R,12S,15R,17S)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methyl]thiourea
CID 157239103
ethane;bis((3S,12R)-14-(hydroxymethyl)-5-methanidyl-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol);bis(N-methanidylethenamine);tungsten;bis(yttrium)
CID 58852960
(3R,12R)-14-(hydroxymethyl)-5-[3-[[[4-[[(3R,12R)-15,16,17,18-tetrahydroxy-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecan-5-yl]methylsulfanyl]but-1-en-2-ylamino]methylamino]methylamino]but-3-enylsulfanylmethyl]-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol
CID 58852953
N-methyl-4-[[(3R,13S,16S,17S,18R,19S)-16,17,18,19-tetrahydroxy-5-(hydroxymethyl)-2,4,12,14-tetraoxatricyclo[11.2.2.23,6]nonadecan-15-yl]methylsulfanyl]butanethioamide
CID 89127859
cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 158888743
cyclobutane;5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 158888747
(1S,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,32S,33S,34S,35S,36R,37S,38R,39S,40R,41S,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
CID 124918812
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 122177152
(1S,5R,6S,10R,11S,15R,20R,21S,25R,26S,30R,31S,35R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontane-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
CID 158225378

Frequently Asked Questions

What is the IUPAC name of (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The IUPAC name of (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol (CID 70861837) is (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol.
What is the SMILES notation for (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The canonical SMILES for (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol is CCC1O[C@@H]2OC3C(CO)O[C@H](OCCCCC1[C@@H](O)C2O)C(O)[C@@H]3O.
What is the InChIKey of (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
The InChIKey is CHNAVASHRGHDGP-FGADWEHLSA-N. The full InChI is InChI=1S/C17H30O9/c1-2-9-8-5-3-4-6-23-16-14(22)12(20)15(10(7-18)25-16)26-17(24-9)13(21)11(8)19/h8-22H,2-7H2,1H3/t8?,9?,10?,11-,12+,13?,14?,15?,16+,17-/m1/s1.
What are the key properties of (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol?
(3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol has a molecular weight of 378.42 g/mol, XLogP of -1.52, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S,15S,17R)-5-ethyl-14-(hydroxymethyl)-2,4,11,13-tetraoxatricyclo[10.2.2.23,6]octadecane-15,16,17,18-tetrol is sourced from PubChem (CID 70861837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).