32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione

C53H81N5O35 — CID 164990082

IUPAC32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione
SMILESC=C(N)Nc1cc2cc(c1)NC(=O)NCC1OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CCC(=O)N2)OC(OC2C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C3O)C(O)C8O)C(O)C7O)C(O)C2O)C(O)C6O)C(O)C5O)C(O)C4O
InChIInChI=1S/C53H81N5O35/c1-13(54)56-14-4-15-6-16(5-14)58-53(79)55-7-18-40-26(66)33(73)47(81-18)90-42-20(9-60)85-51(37(77)30(42)70)91-43-21(10-61)82-48(34(74)27(43)67)87-39-17(2-3-24(64)57-15)80-46(32(72)25(39)65)89-41-19(8-59)84-50(36(76)29(41)69)93-45-23(12-63)86-52(38(78)31(45)71)92-44-22(11-62)83-49(88-40)35(75)28(44)68/h4-6,17-23,25-52,56,59-63,65-78H,1-3,7-12,54H2,(H,57,64)(H2,55,58,79)
InChIKeyWOQJPGMPFPDUKV-UHFFFAOYSA-N
MW1348.23 g/mol
LogP-12.82
Rot. Bonds7

About 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione

32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione (PubChem CID 164990082) has the molecular formula C53H81N5O35 and a molecular weight of 1348.23 g/mol. Its IUPAC name is 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione.

Molecular Properties

Compound Name32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione
PubChem CID164990082
Molecular FormulaC53H81N5O35
Molecular Weight1348.23 g/mol
Exact Mass1347.47
IUPAC Name32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione
SMILESC=C(N)Nc1cc2cc(c1)NC(=O)NCC1OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CCC(=O)N2)OC(OC2C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C3O)C(O)C8O)C(O)C7O)C(O)C2O)C(O)C6O)C(O)C5O)C(O)C4O
InChIInChI=1S/C53H81N5O35/c1-13(54)56-14-4-15-6-16(5-14)58-53(79)55-7-18-40-26(66)33(73)47(81-18)90-42-20(9-60)85-51(37(77)30(42)70)91-43-21(10-61)82-48(34(74)27(43)67)87-39-17(2-3-24(64)57-15)80-46(32(72)25(39)65)89-41-19(8-59)84-50(36(76)29(41)69)93-45-23(12-63)86-52(38(78)31(45)71)92-44-22(11-62)83-49(88-40)35(75)28(44)68/h4-6,17-23,25-52,56,59-63,65-78H,1-3,7-12,54H2,(H,57,64)(H2,55,58,79)
InChIKeyWOQJPGMPFPDUKV-UHFFFAOYSA-N
XLogP-12.82
TPSA621.87 Ų
H-Bond Donors24
H-Bond Acceptors37
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.23
LogP ≤ 5-12.82
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1037

Analyze 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione with MolForge

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Related Compounds

2,3,22,23,54,55,56,57,61,62,63,64,65,66-tetradecahydroxy-8,13,18,45,50-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,42,43,46,48,51,53,60-tetradecaoxa-29,37,39-triazadecacyclo[22.18.11.26,9.211,14.216,19.232,35.244,47.249,52.121,25.04,41]hexahexaconta-32,34,58-triene-28,38-dione
CID 165110630
2-[(1S,28R,31S,33R,36S,38R,41S,43R,46S,48R,52R,55S,57R,60S)-29,30,49,50,62,63,64,65,67,68,69,70,71,72-tetradecahydroxy-35,40,45,54,59-pentakis(hydroxymethyl)-5,23-dioxo-27,32,34,37,39,42,44,47,51,53,56,58,61,66-tetradecaoxa-8,20-dithia-11,17,24,73,75-pentazadodecacyclo[26.22.11.233,36.238,41.243,46.252,55.257,60.12,48.16,9.112,16.119,22.026,31]pentaheptaconta-6,9(75),12(74),13,15,19(73),21-heptaen-14-yl]guanidine
CID 165035428
(6S)-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-36,37,38,39,40,41,42,43,44,45,46,47,49-tridecol
CID 170202874
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione?
The IUPAC name of 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione (CID 164990082) is 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione.
What is the SMILES notation for 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione?
The canonical SMILES for 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione is C=C(N)Nc1cc2cc(c1)NC(=O)NCC1OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CCC(=O)N2)OC(OC2C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C3O)C(O)C8O)C(O)C7O)C(O)C2O)C(O)C6O)C(O)C5O)C(O)C4O.
What is the InChIKey of 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione?
The InChIKey is WOQJPGMPFPDUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H81N5O35/c1-13(54)56-14-4-15-6-16(5-14)58-53(79)55-7-18-40-26(66)33(73)47(81-18)90-42-20(9-60)85-51(37(77)30(42)70)91-43-21(10-61)82-48(34(74)27(43)67)87-39-17(2-3-24(64)57-15)80-46(32(72)25(39)65)89-41-19(8-59)84-50(36(76)29(41)69)93-45-23(12-63)86-52(38(78)31(45)71)92-44-22(11-62)83-49(88-40)35(75)28(44)68/h4-6,17-23,25-52,56,59-63,65-78H,1-3,7-12,54H2,(H,57,64)(H2,55,58,79).
What are the key properties of 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione?
32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione has a molecular weight of 1348.23 g/mol, XLogP of -12.82, 7 rotatable bonds, 24 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 32-(1-aminoethenylamino)-2,3,22,23,52,53,54,55,58,59,60,61,62,63-tetradecahydroxy-8,13,18,43,48-pentakis(hydroxymethyl)-5,7,10,12,15,17,20,40,41,44,46,49,51,57-tetradecaoxa-29,35,37-triazadecacyclo[22.16.11.26,9.211,14.216,19.242,45.247,50.121,25.130,34.04,39]trihexaconta-30(56),31,33-triene-28,36-dione is sourced from PubChem (CID 164990082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).