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

C46H78O35 — CID 176648323

IUPAC5,10,15,20,25,30,39-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
SMILESOCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OCCCCC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C46H78O35/c47-5-13-12-3-1-2-4-68-40-28(62)21(55)34(14(6-48)70-40)77-42-30(64)23(57)36(16(8-50)72-42)79-44-32(66)25(59)38(18(10-52)74-44)81-46-33(67)26(60)39(19(11-53)75-46)80-45-31(65)24(58)37(17(9-51)73-45)78-43-29(63)22(56)35(15(7-49)71-43)76-41(69-13)27(61)20(12)54/h12-67H,1-11H2
InChIKeyITFAJNGRYPZLJA-UHFFFAOYSA-N
MW1191.10 g/mol
LogP-13.81
Rot. Bonds7

About 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

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 (PubChem CID 176648323) has the molecular formula C46H78O35 and a molecular weight of 1191.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,10,15,20,25,30,39-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
PubChem CID176648323
Molecular FormulaC46H78O35
Molecular Weight1191.10 g/mol
Exact Mass1190.43
IUPAC Name5,10,15,20,25,30,39-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
SMILESOCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OCCCCC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C46H78O35/c47-5-13-12-3-1-2-4-68-40-28(62)21(55)34(14(6-48)70-40)77-42-30(64)23(57)36(16(8-50)72-42)79-44-32(66)25(59)38(18(10-52)74-44)81-46-33(67)26(60)39(19(11-53)75-46)80-45-31(65)24(58)37(17(9-51)73-45)78-43-29(63)22(56)35(15(7-49)71-43)76-41(69-13)27(61)20(12)54/h12-67H,1-11H2
InChIKeyITFAJNGRYPZLJA-UHFFFAOYSA-N
XLogP-13.81
TPSA554.05 Ų
H-Bond Donors21
H-Bond Acceptors35
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.10
LogP ≤ 5-13.81
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1035

Analyze 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 with MolForge

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Related Compounds

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CID 70861837
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
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
(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
(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
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32S,33R,34R,35S,36S,37R,38R,39R,40R,41R,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 156616763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OCCCCC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.
What is the InChIKey of 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?
The InChIKey is ITFAJNGRYPZLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O35/c47-5-13-12-3-1-2-4-68-40-28(62)21(55)34(14(6-48)70-40)77-42-30(64)23(57)36(16(8-50)72-42)79-44-32(66)25(59)38(18(10-52)74-44)81-46-33(67)26(60)39(19(11-53)75-46)80-45-31(65)24(58)37(17(9-51)73-45)78-43-29(63)22(56)35(15(7-49)71-43)76-41(69-13)27(61)20(12)54/h12-67H,1-11H2.
What are the key properties of 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?
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 has a molecular weight of 1191.10 g/mol, XLogP of -13.81, 7 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176648323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).