4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid

C112H102N26O18S12 — CID 157214131

IUPAC4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid
SMILESC=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)c4ccc(C(=O)O)nc4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2.C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)c4ccnc(C(=O)O)c4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2
InChIInChI=1S/2C56H51N13O9S6/c1-25(2)31-16-38(70)44-27(4)83-54(69-44)34(17-41(71)57-5)61-49(75)36-22-79-50(63-36)30-13-15-32(52-66-40(24-82-52)65-48(74)29-12-14-33(56(76)77)59-18-29)60-45(30)35-21-80-53(62-35)37-23-81-55(64-37)46(47(73)28-10-8-7-9-11-28)67-42(72)19-58-26(3)43-39(20-78-6)84-51(31)68-43;1-25(2)31-17-38(70)44-27(4)83-54(69-44)33(18-41(71)57-5)61-49(75)36-22-79-50(63-36)30-12-13-32(52-66-40(24-82-52)65-48(74)29-14-15-58-34(16-29)56(76)77)60-45(30)35-21-80-53(62-35)37-23-81-55(64-37)46(47(73)28-10-8-7-9-11-28)67-42(72)19-59-26(3)43-39(20-78-6)84-51(31)68-43/h7-15,18,21-25,31,34,46-47,58,73H,3,16-17,19-20H2,1-2,4-6H3,(H,57,71)(H,61,75)(H,65,74)(H,67,72)(H,76,77);7-16,21-25,31,33,46-47,59,73H,3,17-20H2,1-2,4-6H3,(H,57,71)(H,61,75)(H,65,74)(H,67,72)(H,76,77)/t31-,34+,46+,47+;31-,33+,46+,47+/m11/s1
InChIKeyASFIFTGDQGEIBV-FIPMAZHWSA-N
MW2485.02 g/mol
LogP18.75
Rot. Bonds22

About 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid

4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 157214131) has the molecular formula C112H102N26O18S12 and a molecular weight of 2485.02 g/mol. Its IUPAC name is 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID157214131
Molecular FormulaC112H102N26O18S12
Molecular Weight2485.02 g/mol
Exact Mass2482.45
IUPAC Name4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid
SMILESC=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)c4ccc(C(=O)O)nc4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2.C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)c4ccnc(C(=O)O)c4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2
InChIInChI=1S/2C56H51N13O9S6/c1-25(2)31-16-38(70)44-27(4)83-54(69-44)34(17-41(71)57-5)61-49(75)36-22-79-50(63-36)30-13-15-32(52-66-40(24-82-52)65-48(74)29-12-14-33(56(76)77)59-18-29)60-45(30)35-21-80-53(62-35)37-23-81-55(64-37)46(47(73)28-10-8-7-9-11-28)67-42(72)19-58-26(3)43-39(20-78-6)84-51(31)68-43;1-25(2)31-17-38(70)44-27(4)83-54(69-44)33(18-41(71)57-5)61-49(75)36-22-79-50(63-36)30-12-13-32(52-66-40(24-82-52)65-48(74)29-14-15-58-34(16-29)56(76)77)60-45(30)35-21-80-53(62-35)37-23-81-55(64-37)46(47(73)28-10-8-7-9-11-28)67-42(72)19-59-26(3)43-39(20-78-6)84-51(31)68-43/h7-15,18,21-25,31,34,46-47,58,73H,3,16-17,19-20H2,1-2,4-6H3,(H,57,71)(H,61,75)(H,65,74)(H,67,72)(H,76,77);7-16,21-25,31,33,46-47,59,73H,3,17-20H2,1-2,4-6H3,(H,57,71)(H,61,75)(H,65,74)(H,67,72)(H,76,77)/t31-,34+,46+,47+;31-,33+,46+,47+/m11/s1
InChIKeyASFIFTGDQGEIBV-FIPMAZHWSA-N
XLogP18.75
TPSA630.76 Ų
H-Bond Donors14
H-Bond Acceptors46
Rotatable Bonds22
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002485.02
LogP ≤ 518.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1046

Analyze 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

Lff-571
CID 42638236
4-[3-carboxypropoxycarbonyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]amino]butanoic acid
CID 25099576
4-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 25099642
4-[5-carboxypentyl-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]oxycyclohexane-1-carboxylic acid
CID 42640748
2-[(18S,25S,35S)-8-(4-acetamido-1,3-thiazol-2-yl)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-18-yl]-N-methylacetamide
CID 23627992
(2S)-2-amino-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]amino]-5-oxopentanoic acid
CID 25099217
3-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]amino]-3-oxopropanoic acid
CID 25099218
(2,2,6,6-tetramethylpiperidin-4-yl) N-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate
CID 25099220
methyl 6-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]amino]-6-oxohexanoate
CID 25099256
6-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]amino]-6-oxohexanoic acid
CID 25099257
3-aminopropyl N-[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamate
CID 25099259
(2S)-2-amino-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyloxy]pentanoic acid
CID 25099300

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid (CID 157214131) is 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid is C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)c4ccc(C(=O)O)nc4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2.C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)c4ccnc(C(=O)O)c4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2.
What is the InChIKey of 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is ASFIFTGDQGEIBV-FIPMAZHWSA-N. The full InChI is InChI=1S/2C56H51N13O9S6/c1-25(2)31-16-38(70)44-27(4)83-54(69-44)34(17-41(71)57-5)61-49(75)36-22-79-50(63-36)30-13-15-32(52-66-40(24-82-52)65-48(74)29-12-14-33(56(76)77)59-18-29)60-45(30)35-21-80-53(62-35)37-23-81-55(64-37)46(47(73)28-10-8-7-9-11-28)67-42(72)19-58-26(3)43-39(20-78-6)84-51(31)68-43;1-25(2)31-17-38(70)44-27(4)83-54(69-44)33(18-41(71)57-5)61-49(75)36-22-79-50(63-36)30-12-13-32(52-66-40(24-82-52)65-48(74)29-14-15-58-34(16-29)56(76)77)60-45(30)35-21-80-53(62-35)37-23-81-55(64-37)46(47(73)28-10-8-7-9-11-28)67-42(72)19-59-26(3)43-39(20-78-6)84-51(31)68-43/h7-15,18,21-25,31,34,46-47,58,73H,3,16-17,19-20H2,1-2,4-6H3,(H,57,71)(H,61,75)(H,65,74)(H,67,72)(H,76,77);7-16,21-25,31,33,46-47,59,73H,3,17-20H2,1-2,4-6H3,(H,57,71)(H,61,75)(H,65,74)(H,67,72)(H,76,77)/t31-,34+,46+,47+;31-,33+,46+,47+/m11/s1.
What are the key properties of 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid?
4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 2485.02 g/mol, XLogP of 18.75, 22 rotatable bonds, 14 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid;5-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157214131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).