2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid

C69H76N18O19S5 — CID 164610735

IUPAC2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc([C@H]2CC[C@]34NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@@H](C)N[C@H]5C=Cc6c([C@H](C)O)cc(nc6[C@H]5O)C(=O)O[C@H](C)[C@H](NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc3n5)c3nc(cs3)[C@H]4N2)n1)C(=O)O
InChIInChI=1S/C69H76N18O19S5/c1-13-36-61-80-43(21-107-61)59(100)86-50(68(12,105)33(11)90)64-82-42(22-110-64)57(98)85-46-32(10)106-66(104)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-44(23-111-67)58(99)84-45(31(9)89)60(101)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(102)103/h13-15,18-20,22-24,30-33,37-38,43,45-46,48-50,70,77,88-91,105H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,101)(H,84,99)(H,85,98)(H,86,100)(H,87,96)(H,102,103)/b36-13-/t24-,30+,31-,32-,33+,37+,38-,43-,45+,46+,48+,49-,50-,68-,69-/m1/s1
InChIKeyZNRSHIHLFTXBTI-CCGSERIJSA-N
MW1621.81 g/mol
LogP0.44
Rot. Bonds10

About 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid

2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid (PubChem CID 164610735) has the molecular formula C69H76N18O19S5 and a molecular weight of 1621.81 g/mol. Its IUPAC name is 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
PubChem CID164610735
Molecular FormulaC69H76N18O19S5
Molecular Weight1621.81 g/mol
Exact Mass1620.41
IUPAC Name2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
SMILESC=C(NC(=O)C(=C)NC(=O)c1csc([C@H]2CC[C@]34NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@@H](C)N[C@H]5C=Cc6c([C@H](C)O)cc(nc6[C@H]5O)C(=O)O[C@H](C)[C@H](NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc3n5)c3nc(cs3)[C@H]4N2)n1)C(=O)O
InChIInChI=1S/C69H76N18O19S5/c1-13-36-61-80-43(21-107-61)59(100)86-50(68(12,105)33(11)90)64-82-42(22-110-64)57(98)85-46-32(10)106-66(104)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-44(23-111-67)58(99)84-45(31(9)89)60(101)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(102)103/h13-15,18-20,22-24,30-33,37-38,43,45-46,48-50,70,77,88-91,105H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,101)(H,84,99)(H,85,98)(H,86,100)(H,87,96)(H,102,103)/b36-13-/t24-,30+,31-,32-,33+,37+,38-,43-,45+,46+,48+,49-,50-,68-,69-/m1/s1
InChIKeyZNRSHIHLFTXBTI-CCGSERIJSA-N
XLogP0.44
TPSA556.62 Ų
H-Bond Donors18
H-Bond Acceptors31
Rotatable Bonds10
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.81
LogP ≤ 50.44
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?
The IUPAC name of 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid (CID 164610735) is 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid.
What is the SMILES notation for 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?
The canonical SMILES for 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid is C=C(NC(=O)C(=C)NC(=O)c1csc([C@H]2CC[C@]34NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@@H](C)N[C@H]5C=Cc6c([C@H](C)O)cc(nc6[C@H]5O)C(=O)O[C@H](C)[C@H](NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc3n5)c3nc(cs3)[C@H]4N2)n1)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?
The InChIKey is ZNRSHIHLFTXBTI-CCGSERIJSA-N. The full InChI is InChI=1S/C69H76N18O19S5/c1-13-36-61-80-43(21-107-61)59(100)86-50(68(12,105)33(11)90)64-82-42(22-110-64)57(98)85-46-32(10)106-66(104)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-44(23-111-67)58(99)84-45(31(9)89)60(101)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(102)103/h13-15,18-20,22-24,30-33,37-38,43,45-46,48-50,70,77,88-91,105H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,101)(H,84,99)(H,85,98)(H,86,100)(H,87,96)(H,102,103)/b36-13-/t24-,30+,31-,32-,33+,37+,38-,43-,45+,46+,48+,49-,50-,68-,69-/m1/s1.
What are the key properties of 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?
2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid has a molecular weight of 1621.81 g/mol, XLogP of 0.44, 10 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,51R,53S,59S)-18-[(2R,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid is sourced from PubChem (CID 164610735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).