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

C46H78O31 — CID 58307652

IUPAC5,10,15,20,25,30,35-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
SMILESCC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(CC8OC(CO)C(O2)C(C)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3C)C1O
InChIInChI=1S/C46H78O31/c1-12-24(54)16-4-15-17(5-47)66-43(31(61)27(15)57)75-38-21(9-51)70-45(33(63)29(38)59)77-40-23(11-53)71-46(34(64)30(40)60)76-39-22(10-52)69-44(32(62)28(39)58)74-37-20(8-50)68-42(14(3)26(37)56)73-36-19(7-49)67-41(13(2)25(36)55)72-35(12)18(6-48)65-16/h12-64H,4-11H2,1-3H3
InChIKeyMCKJZQQTNLSTLI-UHFFFAOYSA-N
MW1127.10 g/mol
LogP-10.74
Rot. Bonds7

About 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

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 (PubChem CID 58307652) 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)-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.

Molecular Properties

Compound Name5,10,15,20,25,30,35-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
PubChem CID58307652
Molecular FormulaC46H78O31
Molecular Weight1127.10 g/mol
Exact Mass1126.45
IUPAC Name5,10,15,20,25,30,35-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
SMILESCC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(CC8OC(CO)C(O2)C(C)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3C)C1O
InChIInChI=1S/C46H78O31/c1-12-24(54)16-4-15-17(5-47)66-43(31(61)27(15)57)75-38-21(9-51)70-45(33(63)29(38)59)77-40-23(11-53)71-46(34(64)30(40)60)76-39-22(10-52)69-44(32(62)28(39)58)74-37-20(8-50)68-42(14(3)26(37)56)73-36-19(7-49)67-41(13(2)25(36)55)72-35(12)18(6-48)65-16/h12-64H,4-11H2,1-3H3
InChIKeyMCKJZQQTNLSTLI-UHFFFAOYSA-N
XLogP-10.74
TPSA484.13 Ų
H-Bond Donors18
H-Bond Acceptors31
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.10
LogP ≤ 5-10.74
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1031

Analyze 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 with MolForge

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Related Compounds

(5R,10R,15R,16S,20R,21S,25R,26S,30R,31S,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;(5R,6S,10R,11S,15R,16S,20R,25S,30R,31R,32R,33S,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,29-undecaoxaheptacyclo[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;(5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36S,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 162097552
(5R,10R,11S,15R,16S,20R,25R,30S,35R,36R,37R,38S,39R,40R,42R,44R,45R,46R,48R,49R)-44-amino-20-ethyl-5,10,15,25,30,35-hexakis(hydroxymethyl)-45-methyl-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-36,37,38,39,40,41,42,43,46,47,48,49-dodecol
CID 163414759
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
(1S,3R,6S,8R,11S,13R,16S,18S,21S,23R,26S,28R,31S,33R,36S,38R,41R,43R,45R,47R,49R,53R,55R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-42-methyl-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-41,43,44,45,46,47,48,49,50,52,53,54,55,56-tetradecol
CID 121325184
(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
(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
(5R,10R,15R,20R,25R,30R,35R,40R,41R,45R,47R,49R,50R,51R,53R,55R)-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 154626528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(CC8OC(CO)C(O2)C(C)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3C)C1O.
What is the InChIKey of 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?
The InChIKey is MCKJZQQTNLSTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O31/c1-12-24(54)16-4-15-17(5-47)66-43(31(61)27(15)57)75-38-21(9-51)70-45(33(63)29(38)59)77-40-23(11-53)71-46(34(64)30(40)60)76-39-22(10-52)69-44(32(62)28(39)58)74-37-20(8-50)68-42(14(3)26(37)56)73-36-19(7-49)67-41(13(2)25(36)55)72-35(12)18(6-48)65-16/h12-64H,4-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1127.10 g/mol, XLogP of -10.74, 7 rotatable bonds, 18 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)-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 is sourced from PubChem (CID 58307652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).