1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one

C45H75NO34 — CID 173467219

IUPAC1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one
SMILESCC(=O)CNCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(C)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C45H75NO34/c1-10(52)3-46-4-12-33-19(54)26(61)40(68-12)77-35-15(7-49)72-44(30(65)23(35)58)78-36-14(6-48)69-41(27(62)20(36)55)74-32-11(2)67-39(25(60)18(32)53)76-34-13(5-47)71-43(29(64)21(34)56)80-38-17(9-51)73-45(31(66)24(38)59)79-37-16(8-50)70-42(75-33)28(63)22(37)57/h11-51,53-66H,3-9H2,1-2H3
InChIKeyUVGLPKYDFZHDQL-UHFFFAOYSA-N
MW1174.07 g/mol
LogP-14.02
Rot. Bonds9

About 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one

1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one (PubChem CID 173467219) has the molecular formula C45H75NO34 and a molecular weight of 1174.07 g/mol. Its IUPAC name is 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one.

Molecular Properties

Compound Name1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one
PubChem CID173467219
Molecular FormulaC45H75NO34
Molecular Weight1174.07 g/mol
Exact Mass1173.42
IUPAC Name1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one
SMILESCC(=O)CNCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(C)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
InChIInChI=1S/C45H75NO34/c1-10(52)3-46-4-12-33-19(54)26(61)40(68-12)77-35-15(7-49)72-44(30(65)23(35)58)78-36-14(6-48)69-41(27(62)20(36)55)74-32-11(2)67-39(25(60)18(32)53)76-34-13(5-47)71-43(29(64)21(34)56)80-38-17(9-51)73-45(31(66)24(38)59)79-37-16(8-50)70-42(75-33)28(63)22(37)57/h11-51,53-66H,3-9H2,1-2H3
InChIKeyUVGLPKYDFZHDQL-UHFFFAOYSA-N
XLogP-14.02
TPSA542.69 Ų
H-Bond Donors20
H-Bond Acceptors35
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.07
LogP ≤ 5-14.02
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1035

Analyze 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one with MolForge

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Related Compounds

(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,48R,49R)-5,10,25-tris(hydroxymethyl)-15,20,30,35-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 44606671
2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methylamino]acetic acid
CID 21456222
acetyl-[2-[[(1S,3R,5S,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]methylamino]ethyl]azanium chloride
CID 21457003
2-[(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-10,35-bis(carboxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30-tetrakis(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]nonatetracontan-5-yl]acetic acid
CID 21456389
2-[(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,48R,49R)-10,35-bis(carboxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30-tetrakis(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]nonatetracontan-5-yl]acetic acid
CID 10235649
2-[(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,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(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]nonatetracontan-5-yl]acetic acid
CID 10148530
(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,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,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
(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 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one?
The IUPAC name of 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one (CID 173467219) is 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one.
What is the SMILES notation for 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one?
The canonical SMILES for 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one is CC(=O)CNCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(C)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(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 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one?
The InChIKey is UVGLPKYDFZHDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75NO34/c1-10(52)3-46-4-12-33-19(54)26(61)40(68-12)77-35-15(7-49)72-44(30(65)23(35)58)78-36-14(6-48)69-41(27(62)20(36)55)74-32-11(2)67-39(25(60)18(32)53)76-34-13(5-47)71-43(29(64)21(34)56)80-38-17(9-51)73-45(31(66)24(38)59)79-37-16(8-50)70-42(75-33)28(63)22(37)57/h11-51,53-66H,3-9H2,1-2H3.
What are the key properties of 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one?
1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one has a molecular weight of 1174.07 g/mol, XLogP of -14.02, 9 rotatable bonds, 20 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-methyl-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]nonatetracontan-5-yl]methylamino]propan-2-one is sourced from PubChem (CID 173467219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).