(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one

C45H72O36 — CID 135756043

IUPAC(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one
SMILESO=C1COC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6COC1)O[C@@H]5CO)O[C@@H]4CO
InChIInChI=1S/C45H72O36/c46-1-11-32-18(52)25(59)39(68-11)76-33-12(2-47)71-42(28(62)21(33)55)80-37-16-8-66-6-10(51)7-67-9-17-38(23(57)30(64)44(73-17)78-35-14(4-49)69-40(75-32)26(60)19(35)53)81-43-29(63)22(56)34(13(3-48)72-43)77-41-27(61)20(54)36(15(5-50)70-41)79-45(74-16)31(65)24(37)58/h11-50,52-65H,1-9H2/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m1/s1
InChIKeySMRWZOPPLJHNCZ-OORNMBSDSA-N
MW1189.04 g/mol
LogP-14.60
Rot. Bonds5

About (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one

(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one (PubChem CID 135756043) has the molecular formula C45H72O36 and a molecular weight of 1189.04 g/mol. Its IUPAC name is (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one.

Molecular Properties

Compound Name(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one
PubChem CID135756043
Molecular FormulaC45H72O36
Molecular Weight1189.04 g/mol
Exact Mass1188.38
IUPAC Name(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one
SMILESO=C1COC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6COC1)O[C@@H]5CO)O[C@@H]4CO
InChIInChI=1S/C45H72O36/c46-1-11-32-18(52)25(59)39(68-11)76-33-12(2-47)71-42(28(62)21(33)55)80-37-16-8-66-6-10(51)7-67-9-17-38(23(57)30(64)44(73-17)78-35-14(4-49)69-40(75-32)26(60)19(35)53)81-43-29(63)22(56)34(13(3-48)72-43)77-41-27(61)20(54)36(15(5-50)70-41)79-45(74-16)31(65)24(37)58/h11-50,52-65H,1-9H2/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m1/s1
InChIKeySMRWZOPPLJHNCZ-OORNMBSDSA-N
XLogP-14.60
TPSA549.12 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds5
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.04
LogP ≤ 5-14.60
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1036

Analyze (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one with MolForge

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Related Compounds

(1R,3S,4R,6R,8S,9R,11R,13S,14R,15R,16R,18S,19R,21R,23S,24R,26R,28S,29R,30R,32R,41R,43R,44R,45R,46R,47R,48R,49R,50R)-14,15,29,30,43,44,45,46,47,48,49,50-dodecahydroxy-4,9,19,24-tetrakis(hydroxymethyl)-2,5,7,10,12,17,20,22,25,27,31,34,39,42-tetradecaoxaoctacyclo[14.14.12.23,6.28,11.218,21.223,26.013,41.028,32]pentacontan-36-one
CID 25228760
(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol
CID 91847709
(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
(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 (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one?
The IUPAC name of (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one (CID 135756043) is (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one.
What is the SMILES notation for (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one?
The canonical SMILES for (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one is O=C1COC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6COC1)O[C@@H]5CO)O[C@@H]4CO.
What is the InChIKey of (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one?
The InChIKey is SMRWZOPPLJHNCZ-OORNMBSDSA-N. The full InChI is InChI=1S/C45H72O36/c46-1-11-32-18(52)25(59)39(68-11)76-33-12(2-47)71-42(28(62)21(33)55)80-37-16-8-66-6-10(51)7-67-9-17-38(23(57)30(64)44(73-17)78-35-14(4-49)69-40(75-32)26(60)19(35)53)81-43-29(63)22(56)34(13(3-48)72-43)77-41-27(61)20(54)36(15(5-50)70-41)79-45(74-16)31(65)24(37)58/h11-50,52-65H,1-9H2/t11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m1/s1.
What are the key properties of (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one?
(1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one has a molecular weight of 1189.04 g/mol, XLogP of -14.60, 5 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6R,8S,9R,11R,13S,14R,16R,18S,19R,20R,21R,23S,24R,26R,28S,29R,31R,33S,34R,35R,37R,45R,47R,48R,49R,50R,51R,52R,53S,54R,55R,56S)-19,20,34,35,47,48,49,50,51,52,53,54,55,56-tetradecahydroxy-4,9,14,24,29-pentakis(hydroxymethyl)-2,5,7,10,12,15,17,22,25,27,30,32,36,39,43,46-hexadecaoxanonacyclo[19.14.11.23,6.28,11.213,16.223,26.228,31.018,45.033,37]hexapentacontan-41-one is sourced from PubChem (CID 135756043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).