5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol

C46H78O31 — CID 161180224

IUPAC5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol
SMILESCC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(O2)C(C)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3C)C1C
InChIInChI=1S/C46H78O31/c1-12-13(2)40-64-16(5-47)33(12)71-41-15(4)23(54)35(18(7-49)65-41)73-43-29(60)26(57)37(20(9-51)67-43)75-45-31(62)28(59)39(22(11-53)69-45)77-46-32(63)27(58)38(21(10-52)70-46)76-44-30(61)25(56)36(19(8-50)68-44)74-42-24(55)14(3)34(72-40)17(6-48)66-42/h12-63H,5-11H2,1-4H3
InChIKeyBUJWPNQMYMOZSJ-UHFFFAOYSA-N
MW1127.10 g/mol
LogP-10.13
Rot. Bonds7

About 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol

5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol (PubChem CID 161180224) has the molecular formula C46H78O31 and a molecular weight of 1127.10 g/mol. Its IUPAC name is 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol.

Molecular Properties

Compound Name5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol
PubChem CID161180224
Molecular FormulaC46H78O31
Molecular Weight1127.10 g/mol
Exact Mass1126.45
IUPAC Name5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol
SMILESCC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(O2)C(C)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3C)C1C
InChIInChI=1S/C46H78O31/c1-12-13(2)40-64-16(5-47)33(12)71-41-15(4)23(54)35(18(7-49)65-41)73-43-29(60)26(57)37(20(9-51)67-43)75-45-31(62)28(59)39(22(11-53)69-45)77-46-32(63)27(58)38(21(10-52)70-46)76-44-30(61)25(56)36(19(8-50)68-44)74-42-24(55)14(3)34(72-40)17(6-48)66-42/h12-63H,5-11H2,1-4H3
InChIKeyBUJWPNQMYMOZSJ-UHFFFAOYSA-N
XLogP-10.13
TPSA473.13 Ų
H-Bond Donors17
H-Bond Acceptors31
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.10
LogP ≤ 5-10.13
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1031

Analyze 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol with MolForge

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Related Compounds

5,10,15,20,25,30,35-heptakis(hydroxymethyl)-36,47,49-trimethyl-2,4,7,9,12,14,17,19,22,24,27,29,34-tridecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-37,38,39,40,41,42,43,44,45,46,48-undecol
CID 58307652
(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
(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33R,36S,38R,41S,43R,47S,49S,51S,52R,55S,57S,59S,61S,63S)-5,10,15,20,25,30,35,40,45-nonakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39,42,44-octadecaoxadecacyclo[41.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36.238,41]trihexacontane-46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63-octadecol
CID 91034688
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30S,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47S,48S,49S)-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 21457209
(5R,10R,11S,15R,18S,20R,21S,25R,30R,35R,36R,37R,38R,41R,42R,44R,45R,46R,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 130342844
(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,44S,45S,46S,47S,48R,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 10772589
(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,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
(3S,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,35R,37R,39R,41R)-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 58663344
(1R,5R,6S,10R,11R,15R,16S,20R,21R,25R,26S,30R,31R,35R,36S,40R,41R,42R,43R,44S,45R,46R,47R,48S,49R,50R,51R,52S,53R,54R,55R,56S)-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 130342841
(5R,10R,11S,15R,16S,20R,25R,26S,30R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,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 161459387

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol?
The IUPAC name of 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol (CID 161180224) is 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol.
What is the SMILES notation for 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol?
The canonical SMILES for 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol is CC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(OC8OC(CO)C(O2)C(C)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3C)C1C.
What is the InChIKey of 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol?
The InChIKey is BUJWPNQMYMOZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O31/c1-12-13(2)40-64-16(5-47)33(12)71-41-15(4)23(54)35(18(7-49)65-41)73-43-29(60)26(57)37(20(9-51)67-43)75-45-31(62)28(59)39(22(11-53)69-45)77-46-32(63)27(58)38(21(10-52)70-46)76-44-30(61)25(56)36(19(8-50)68-44)74-42-24(55)14(3)34(72-40)17(6-48)66-42/h12-63H,5-11H2,1-4H3.
What are the key properties of 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol?
5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol has a molecular weight of 1127.10 g/mol, XLogP of -10.13, 7 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-45,46,47,48-tetramethyl-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-36,37,38,39,40,41,42,43,44,49-decol is sourced from PubChem (CID 161180224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).