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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate

C114H119N25O20S12 — CID 158997591

IUPAC5-[[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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate
SMILESC=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)CCCC(=O)O)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.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCCNC(=O)OC(C)(C)C)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](OC(C)=O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@@H](C(C)C)CC(=O)c2nc1sc2C
InChIInChI=1S/C60H65N13O11S6.C54H54N12O9S6/c1-29(2)34-21-40(75)46-30(3)89-57(72-46)36(22-44(77)61-8)65-51(79)38-26-85-53(67-38)33-18-19-35(55-70-42(28-88-55)69-43(76)17-13-14-20-62-59(81)84-60(5,6)7)64-47(33)37-25-86-56(66-37)39-27-87-58(68-39)49(50(83-31(4)74)32-15-11-10-12-16-32)71-45(78)23-63-52(80)48-41(24-82-9)90-54(34)73-48;1-25(2)30-17-36(67)44-27(4)80-53(66-44)32(18-40(69)55-5)58-48(74)34-22-76-49(60-34)29-15-16-31(51-63-38(24-79-51)62-39(68)13-10-14-42(71)72)57-45(29)33-21-77-52(59-33)35-23-78-54(61-35)46(47(73)28-11-8-7-9-12-28)64-41(70)19-56-26(3)43-37(20-75-6)81-50(30)65-43/h10-12,15-16,18-19,25-29,34,36,49-50H,13-14,17,20-24H2,1-9H3,(H,61,77)(H,62,81)(H,63,80)(H,65,79)(H,69,76)(H,71,78);7-9,11-12,15-16,21-25,30,32,46-47,56,73H,3,10,13-14,17-20H2,1-2,4-6H3,(H,55,69)(H,58,74)(H,62,68)(H,64,70)(H,71,72)/t34-,36+,49+,50+;30-,32+,46+,47+/m11/s1
InChIKeyJQXWJCOAGKTWDK-BGUNIPBGSA-N
MW2544.16 g/mol
LogP19.62
Rot. Bonds28

About 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate

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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate (PubChem CID 158997591) has the molecular formula C114H119N25O20S12 and a molecular weight of 2544.16 g/mol. Its IUPAC name is 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate.

Molecular Properties

Compound Name5-[[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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate
PubChem CID158997591
Molecular FormulaC114H119N25O20S12
Molecular Weight2544.16 g/mol
Exact Mass2541.57
IUPAC Name5-[[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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate
SMILESC=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)CCCC(=O)O)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.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCCNC(=O)OC(C)(C)C)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](OC(C)=O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@@H](C(C)C)CC(=O)c2nc1sc2C
InChIInChI=1S/C60H65N13O11S6.C54H54N12O9S6/c1-29(2)34-21-40(75)46-30(3)89-57(72-46)36(22-44(77)61-8)65-51(79)38-26-85-53(67-38)33-18-19-35(55-70-42(28-88-55)69-43(76)17-13-14-20-62-59(81)84-60(5,6)7)64-47(33)37-25-86-56(66-37)39-27-87-58(68-39)49(50(83-31(4)74)32-15-11-10-12-16-32)71-45(78)23-63-52(80)48-41(24-82-9)90-54(34)73-48;1-25(2)30-17-36(67)44-27(4)80-53(66-44)32(18-40(69)55-5)58-48(74)34-22-76-49(60-34)29-15-16-31(51-63-38(24-79-51)62-39(68)13-10-14-42(71)72)57-45(29)33-21-77-52(59-33)35-23-78-54(61-35)46(47(73)28-11-8-7-9-12-28)64-41(70)19-56-26(3)43-37(20-75-6)81-50(30)65-43/h10-12,15-16,18-19,25-29,34,36,49-50H,13-14,17,20-24H2,1-9H3,(H,61,77)(H,62,81)(H,63,80)(H,65,79)(H,69,76)(H,71,78);7-9,11-12,15-16,21-25,30,32,46-47,56,73H,3,10,13-14,17-20H2,1-2,4-6H3,(H,55,69)(H,58,74)(H,62,68)(H,64,70)(H,71,72)/t34-,36+,49+,50+;30-,32+,46+,47+/m11/s1
InChIKeyJQXWJCOAGKTWDK-BGUNIPBGSA-N
XLogP19.62
TPSA629.15 Ų
H-Bond Donors13
H-Bond Acceptors46
Rotatable Bonds28
Heavy Atoms171
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002544.16
LogP ≤ 519.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate?
The IUPAC name of 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate (CID 158997591) is 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate.
What is the SMILES notation for 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate?
The canonical SMILES for 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate is C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)CCCC(=O)O)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.CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)CCCCNC(=O)OC(C)(C)C)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](OC(C)=O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@@H](C(C)C)CC(=O)c2nc1sc2C.
What is the InChIKey of 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate?
The InChIKey is JQXWJCOAGKTWDK-BGUNIPBGSA-N. The full InChI is InChI=1S/C60H65N13O11S6.C54H54N12O9S6/c1-29(2)34-21-40(75)46-30(3)89-57(72-46)36(22-44(77)61-8)65-51(79)38-26-85-53(67-38)33-18-19-35(55-70-42(28-88-55)69-43(76)17-13-14-20-62-59(81)84-60(5,6)7)64-47(33)37-25-86-56(66-37)39-27-87-58(68-39)49(50(83-31(4)74)32-15-11-10-12-16-32)71-45(78)23-63-52(80)48-41(24-82-9)90-54(34)73-48;1-25(2)30-17-36(67)44-27(4)80-53(66-44)32(18-40(69)55-5)58-48(74)34-22-76-49(60-34)29-15-16-31(51-63-38(24-79-51)62-39(68)13-10-14-42(71)72)57-45(29)33-21-77-52(59-33)35-23-78-54(61-35)46(47(73)28-11-8-7-9-12-28)64-41(70)19-56-26(3)43-37(20-75-6)81-50(30)65-43/h10-12,15-16,18-19,25-29,34,36,49-50H,13-14,17,20-24H2,1-9H3,(H,61,77)(H,62,81)(H,63,80)(H,65,79)(H,69,76)(H,71,78);7-9,11-12,15-16,21-25,30,32,46-47,56,73H,3,10,13-14,17-20H2,1-2,4-6H3,(H,55,69)(H,58,74)(H,62,68)(H,64,70)(H,71,72)/t34-,36+,49+,50+;30-,32+,46+,47+/m11/s1.
What are the key properties of 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate?
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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate has a molecular weight of 2544.16 g/mol, XLogP of 19.62, 28 rotatable bonds, 13 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 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]amino]-5-oxopentanoic acid;[(S)-[(18S,25R,35S)-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-8-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-1,3-thiazol-2-yl]-16,23,30,33-tetraoxo-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-35-yl]-phenylmethyl] acetate is sourced from PubChem (CID 158997591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).