68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione

C68H77N3O8S4 — CID 162884009

IUPAC68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione
SMILESCC1(O)CCCC2C3Cc4ccccc4C(CO)C2CSSC2C=CC(CC3C1)C13C=CC(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)C4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)c(cc54)CSSCC(C1)C2(O)C3
InChIInChI=1S/C68H77N3O8S4/c1-66(77)22-5-9-50-53-29-42-6-2-3-8-49(42)57(35-72)58(50)38-82-83-64-18-14-46(28-44(53)33-66)67-23-19-48(73)15-11-40-13-17-61(75)63(27-40)79-25-21-41-12-16-60(74)56(26-41)55-32-62(76)51-20-24-71-59(51)10-4-7-43-30-54(65(69)70)45(31-52(43)55)36-80-81-37-47(34-67)68(64,78)39-67/h2-3,6,8,12-14,16-20,23-24,26-27,30-31,44,46-47,50,53,55,57-58,64-65,71-72,74-75,77-78H,5,9-11,15,21-22,25,28-29,32-39,69-70H2,1H3
InChIKeyPDRQLNKMQBOQJB-UHFFFAOYSA-N
MW1192.64 g/mol
LogP11.82
Rot. Bonds2

About 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione

68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione (PubChem CID 162884009) has the molecular formula C68H77N3O8S4 and a molecular weight of 1192.64 g/mol. Its IUPAC name is 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione.

Molecular Properties

Compound Name68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione
PubChem CID162884009
Molecular FormulaC68H77N3O8S4
Molecular Weight1192.64 g/mol
Exact Mass1191.46
IUPAC Name68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione
SMILESCC1(O)CCCC2C3Cc4ccccc4C(CO)C2CSSC2C=CC(CC3C1)C13C=CC(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)C4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)c(cc54)CSSCC(C1)C2(O)C3
InChIInChI=1S/C68H77N3O8S4/c1-66(77)22-5-9-50-53-29-42-6-2-3-8-49(42)57(35-72)58(50)38-82-83-64-18-14-46(28-44(53)33-66)67-23-19-48(73)15-11-40-13-17-61(75)63(27-40)79-25-21-41-12-16-60(74)56(26-41)55-32-62(76)51-20-24-71-59(51)10-4-7-43-30-54(65(69)70)45(31-52(43)55)36-80-81-37-47(34-67)68(64,78)39-67/h2-3,6,8,12-14,16-20,23-24,26-27,30-31,44,46-47,50,53,55,57-58,64-65,71-72,74-75,77-78H,5,9-11,15,21-22,25,28-29,32-39,69-70H2,1H3
InChIKeyPDRQLNKMQBOQJB-UHFFFAOYSA-N
XLogP11.82
TPSA212.35 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001192.64
LogP ≤ 511.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione with MolForge

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Related Compounds

75-(diaminomethyl)-11,19,41,67-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.28.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,69.059,67.062,66]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,71,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione
CID 163099244
(1R,2S,3E,21R,40S,41R,42R,46S,47S,55S,56R,58R,61R,65S,66S,68S)-75-(diaminomethyl)-11,19,41,66-tetrahydroxy-47-(hydroxymethyl)spiro[13-oxa-37,38,43,44-tetrathia-27-azatetradecacyclo[40.27.2.232,35.12,40.12,41.18,12.116,20.158,66.021,33.024,28.046,56.048,53.055,68.061,65]octaheptaconta-3,8(78),9,11,16(77),17,19,24(28),25,32,34,48,50,52,70,75-hexadecaen-30-yne-63,1'-cyclopentane]-5,23-dione
CID 162834695
51-(diaminomethyl)-3,11,25,44-tetrahydroxy-38-(hydroxymethyl)-25-methyl-9-oxa-41,42,47,48-tetrathia-58-azaundecacyclo[48.13.2.12,6.110,14.120,44.120,45.023,30.029,39.032,37.053,64.057,61]nonahexaconta-2,4,6(69),10,12,14(68),18,32,34,36,50(65),51,53(64),57(61),59-pentadecaen-54-yne-17,62-dione
CID 162828439
(1S,2R,3S,22R,39E,41S,42S,44R,46S,47R,51S,52S,54R,57R,58R,66S,67R)-81-(diaminomethyl)-2,24,32,46-tetrahydroxy-66-(hydroxymethyl)spiro[30-oxa-5,6,69,70-tetrathia-16-azapentadecacyclo[50.18.5.28,11.12,41.13,41.123,27.131,35.010,22.015,19.042,72.044,58.046,54.047,51.057,67.060,65]henoctaconta-8,10,15(19),17,23,25,27(79),31,33,35(78),39,60,62,64,71,80-hexadecaen-12,74-diyne-50,1'-cyclopentane]-20,38-dione
CID 163060650
(1R,18E,20S,21R,26R,27S,31S,32R,33R,36R,39R,40S,48R,49R,53R,54R,55R)-61-(diaminomethyl)-3,11,32,54-tetrahydroxy-48-(hydroxymethyl)spiro[9-oxa-51,52,57,58-tetrathia-68-azahexadecacyclo[58.13.2.12,6.110,14.120,54.120,55.121,39.122,53.126,33.132,39.027,31.036,40.036,49.042,47.063,74.067,71]trioctaconta-2,4,6(83),10,12,14(82),18,22(78),37,42,44,46,60(75),61,63(74),67(71),69-heptadecaen-24,64-diyne-28,1'-cyclopentane]-17,72-dione
CID 163102860
(1S,2R,3E,21S,40R,41S,42S,46R,47R,55S,56R,58R,59S,60E,70S,71R,72R,74R)-87-(diaminomethyl)-11,19,41,71,72-pentahydroxy-47-(hydroxymethyl)-13-oxa-37,38,43,44-tetrathia-27-azaheptadecacyclo[40.33.2.232,35.251,64.256,74.259,70.12,40.12,41.18,12.116,20.158,72.021,33.024,28.046,56.048,53.055,74.062,67]nonaconta-3,8(90),9,11,16(89),17,19,24(28),25,32,34,48(53),49,51,60,62(67),63,65,76,78,87-henicosaen-30-yne-5,23-dione
CID 163100630
29-(diaminomethyl)-20-[5,6-dihydroxy-3-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione
CID 162890915
(1R,18E,20S,22R,23R)-29-(diaminomethyl)-20-[(3R,5S)-5,6-dihydroxy-3-[(6R,9S)-9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]hexyl]-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione
CID 162890916
33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione
CID 162834087
20-[3a-(2,3-dihydroxypropyl)-1,2,3,4,5,6,7,7a-octahydroinden-5-yl]-29-(diaminomethyl)-3,11,22-trihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione
CID 162797734
20-(5-cyclopentyl-5-hydroxypentyl)-29-(diaminomethyl)-3,11-dihydroxy-9-oxa-25,26-dithia-36-azaheptacyclo[26.13.2.12,6.110,14.120,23.031,42.035,39]hexatetraconta-2,4,6(46),10,12,14(45),18,28(43),29,31(42),35(39),37-dodecaen-32-yne-17,40-dione
CID 162802660
30-(diaminomethyl)-21-[4,5-dihydroxy-2-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]pentyl]-3,11,45-trihydroxy-9-oxa-26,27-dithia-37-azaoctacyclo[27.13.2.220,24.12,6.110,14.120,24.032,43.036,40]nonatetraconta-2,4,6(49),10,12,14(48),18,29(44),30,32(43),36(40),38-dodecaen-33-yne-17,41-dione
CID 163098197

Frequently Asked Questions

What is the IUPAC name of 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione?
The IUPAC name of 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione (CID 162884009) is 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione.
What is the SMILES notation for 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione?
The canonical SMILES for 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione is CC1(O)CCCC2C3Cc4ccccc4C(CO)C2CSSC2C=CC(CC3C1)C13C=CC(=O)CCc4ccc(O)c(c4)OCCc4ccc(O)c(c4)C4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)c(cc54)CSSCC(C1)C2(O)C3.
What is the InChIKey of 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione?
The InChIKey is PDRQLNKMQBOQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H77N3O8S4/c1-66(77)22-5-9-50-53-29-42-6-2-3-8-49(42)57(35-72)58(50)38-82-83-64-18-14-46(28-44(53)33-66)67-23-19-48(73)15-11-40-13-17-61(75)63(27-40)79-25-21-41-12-16-60(74)56(26-41)55-32-62(76)51-20-24-71-59(51)10-4-7-43-30-54(65(69)70)45(31-52(43)55)36-80-81-37-47(34-67)68(64,78)39-67/h2-3,6,8,12-14,16-20,23-24,26-27,30-31,44,46-47,50,53,55,57-58,64-65,71-72,74-75,77-78H,5,9-11,15,21-22,25,28-29,32-39,69-70H2,1H3.
What are the key properties of 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione?
68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione has a molecular weight of 1192.64 g/mol, XLogP of 11.82, 2 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 68-(diaminomethyl)-11,19,41,60-tetrahydroxy-47-(hydroxymethyl)-60-methyl-13-oxa-37,38,43,44-tetrathia-27-azadodecacyclo[40.21.2.232,35.12,40.12,41.18,12.116,20.021,33.024,28.046,56.048,53.055,62]henheptaconta-3,8(71),9,11,16(70),17,19,24(28),25,32,34,48,50,52,64,68-hexadecaen-30-yne-5,23-dione is sourced from PubChem (CID 162884009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).