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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide

C63H71N17O15S6 — CID 164617123

IUPAC2-[(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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide
SMILESC=C1NC(=O)C(=C)NC(=O)[C@@H](C)N[C@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2NC(=S)c3csc(n3)[C@H]([C@](C)(O)[C@H](C)O)NC(=O)[C@H]3CSC(=N3)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc(n3)[C@]3(CC[C@H](c4nc(C(N)=O)cs4)N[C@@H]3c3csc2n3)NC(=O)C(=C)NC1=O
InChIInChI=1S/C63H71N17O15S6/c1-11-32-56-74-38(19-98-56)53(91)79-46(62(10,94)29(9)83)59-75-40(21-100-59)55(96)78-42-28(8)95-60(93)35-16-31(26(6)81)30-12-13-33(44(84)43(30)69-35)65-22(2)48(86)66-23(3)49(87)67-24(4)50(88)68-25(5)51(89)80-63(61-76-39(20-101-61)52(90)77-41(27(7)82)54(92)71-32)15-14-34(57-73-37(18-97-57)47(64)85)70-45(63)36-17-99-58(42)72-36/h11-13,16-18,20-22,26-29,33-34,38,41-42,44-46,65,70,81-84,94H,3-5,14-15,19H2,1-2,6-10H3,(H2,64,85)(H,66,86)(H,67,87)(H,68,88)(H,71,92)(H,77,90)(H,78,96)(H,79,91)(H,80,89)/b32-11-/t22-,26+,27-,28-,29+,33+,34-,38-,41+,42+,44+,45-,46-,62-,63-/m1/s1
InChIKeyJVKYZJAAMTUQSM-UZWPSWGJSA-N
MW1498.77 g/mol
LogP1.12
Rot. Bonds6

About 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide

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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide (PubChem CID 164617123) has the molecular formula C63H71N17O15S6 and a molecular weight of 1498.77 g/mol. Its IUPAC name is 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide.

Molecular Properties

Compound Name2-[(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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide
PubChem CID164617123
Molecular FormulaC63H71N17O15S6
Molecular Weight1498.77 g/mol
Exact Mass1497.36
IUPAC Name2-[(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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide
SMILESC=C1NC(=O)C(=C)NC(=O)[C@@H](C)N[C@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2NC(=S)c3csc(n3)[C@H]([C@](C)(O)[C@H](C)O)NC(=O)[C@H]3CSC(=N3)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc(n3)[C@]3(CC[C@H](c4nc(C(N)=O)cs4)N[C@@H]3c3csc2n3)NC(=O)C(=C)NC1=O
InChIInChI=1S/C63H71N17O15S6/c1-11-32-56-74-38(19-98-56)53(91)79-46(62(10,94)29(9)83)59-75-40(21-100-59)55(96)78-42-28(8)95-60(93)35-16-31(26(6)81)30-12-13-33(44(84)43(30)69-35)65-22(2)48(86)66-23(3)49(87)67-24(4)50(88)68-25(5)51(89)80-63(61-76-39(20-101-61)52(90)77-41(27(7)82)54(92)71-32)15-14-34(57-73-37(18-97-57)47(64)85)70-45(63)36-17-99-58(42)72-36/h11-13,16-18,20-22,26-29,33-34,38,41-42,44-46,65,70,81-84,94H,3-5,14-15,19H2,1-2,6-10H3,(H2,64,85)(H,66,86)(H,67,87)(H,68,88)(H,71,92)(H,77,90)(H,78,96)(H,79,91)(H,80,89)/b32-11-/t22-,26+,27-,28-,29+,33+,34-,38-,41+,42+,44+,45-,46-,62-,63-/m1/s1
InChIKeyJVKYZJAAMTUQSM-UZWPSWGJSA-N
XLogP1.12
TPSA487.14 Ų
H-Bond Donors16
H-Bond Acceptors29
Rotatable Bonds6
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.77
LogP ≤ 51.12
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide?
The IUPAC name of 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide (CID 164617123) is 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide.
What is the SMILES notation for 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide?
The canonical SMILES for 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide is C=C1NC(=O)C(=C)NC(=O)[C@@H](C)N[C@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2NC(=S)c3csc(n3)[C@H]([C@](C)(O)[C@H](C)O)NC(=O)[C@H]3CSC(=N3)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3csc(n3)[C@]3(CC[C@H](c4nc(C(N)=O)cs4)N[C@@H]3c3csc2n3)NC(=O)C(=C)NC1=O.
What is the InChIKey of 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide?
The InChIKey is JVKYZJAAMTUQSM-UZWPSWGJSA-N. The full InChI is InChI=1S/C63H71N17O15S6/c1-11-32-56-74-38(19-98-56)53(91)79-46(62(10,94)29(9)83)59-75-40(21-100-59)55(96)78-42-28(8)95-60(93)35-16-31(26(6)81)30-12-13-33(44(84)43(30)69-35)65-22(2)48(86)66-23(3)49(87)67-24(4)50(88)68-25(5)51(89)80-63(61-76-39(20-101-61)52(90)77-41(27(7)82)54(92)71-32)15-14-34(57-73-37(18-97-57)47(64)85)70-45(63)36-17-99-58(42)72-36/h11-13,16-18,20-22,26-29,33-34,38,41-42,44-46,65,70,81-84,94H,3-5,14-15,19H2,1-2,6-10H3,(H2,64,85)(H,66,86)(H,67,87)(H,68,88)(H,71,92)(H,77,90)(H,78,96)(H,79,91)(H,80,89)/b32-11-/t22-,26+,27-,28-,29+,33+,34-,38-,41+,42+,44+,45-,46-,62-,63-/m1/s1.
What are the key properties of 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide?
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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide has a molecular weight of 1498.77 g/mol, XLogP of 1.12, 6 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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-6,9,16,28,38,41,44,47-octaoxo-23-sulfanylidene-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-carboxamide is sourced from PubChem (CID 164617123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).