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

C54H83N3O35 — CID 165110630

IUPAC2,3,22,23,54,55,56,57,61,62,63,64,65,66-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
SMILESO=C1CCC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CNC(=O)NCc8ccc(cc8)CCN1)OC(OC1C(CO)OC(OC8C(CO)OC(OC2C(O)C3O)C(O)C8O)C(O)C1O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O
InChIInChI=1S/C54H83N3O35/c58-11-20-42-30(68)37(75)51(83-20)92-46-24(15-62)85-53(39(77)32(46)70)91-45-23(14-61)82-50(36(74)29(45)67)87-41-19-10-57-54(78)56-9-17-3-1-16(2-4-17)7-8-55-25(63)6-5-18-40(26(64)33(71)47(79-18)88-42)86-49-35(73)28(66)44(22(13-60)81-49)90-52-38(76)31(69)43(21(12-59)84-52)89-48(80-19)34(72)27(41)65/h1-4,18-24,26-53,58-62,64-77H,5-15H2,(H,55,63)(H2,56,57,78)
InChIKeySSHPTBSBFAFUKT-UHFFFAOYSA-N
MW1334.24 g/mol
LogP-13.26
Rot. Bonds5

About 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

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 (PubChem CID 165110630) has the molecular formula C54H83N3O35 and a molecular weight of 1334.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,22,23,54,55,56,57,61,62,63,64,65,66-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
PubChem CID165110630
Molecular FormulaC54H83N3O35
Molecular Weight1334.24 g/mol
Exact Mass1333.48
IUPAC Name2,3,22,23,54,55,56,57,61,62,63,64,65,66-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
SMILESO=C1CCC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CNC(=O)NCc8ccc(cc8)CCN1)OC(OC1C(CO)OC(OC8C(CO)OC(OC2C(O)C3O)C(O)C8O)C(O)C1O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O
InChIInChI=1S/C54H83N3O35/c58-11-20-42-30(68)37(75)51(83-20)92-46-24(15-62)85-53(39(77)32(46)70)91-45-23(14-61)82-50(36(74)29(45)67)87-41-19-10-57-54(78)56-9-17-3-1-16(2-4-17)7-8-55-25(63)6-5-18-40(26(64)33(71)47(79-18)88-42)86-49-35(73)28(66)44(22(13-60)81-49)90-52-38(76)31(69)43(21(12-59)84-52)89-48(80-19)34(72)27(41)65/h1-4,18-24,26-53,58-62,64-77H,5-15H2,(H,55,63)(H2,56,57,78)
InChIKeySSHPTBSBFAFUKT-UHFFFAOYSA-N
XLogP-13.26
TPSA583.82 Ų
H-Bond Donors22
H-Bond Acceptors35
Rotatable Bonds5
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001334.24
LogP ≤ 5-13.26
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1035

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC2OC3OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CNC(=O)NCc8ccc(cc8)CCN1)OC(OC1C(CO)OC(OC8C(CO)OC(OC2C(O)C3O)C(O)C8O)C(O)C1O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O.
What is the InChIKey of 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?
The InChIKey is SSHPTBSBFAFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H83N3O35/c58-11-20-42-30(68)37(75)51(83-20)92-46-24(15-62)85-53(39(77)32(46)70)91-45-23(14-61)82-50(36(74)29(45)67)87-41-19-10-57-54(78)56-9-17-3-1-16(2-4-17)7-8-55-25(63)6-5-18-40(26(64)33(71)47(79-18)88-42)86-49-35(73)28(66)44(22(13-60)81-49)90-52-38(76)31(69)43(21(12-59)84-52)89-48(80-19)34(72)27(41)65/h1-4,18-24,26-53,58-62,64-77H,5-15H2,(H,55,63)(H2,56,57,78).
What are the key properties of 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?
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 has a molecular weight of 1334.24 g/mol, XLogP of -13.26, 5 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165110630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).