[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate

C147H181Cl4FN12O34 — CID 159360318

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate
SMILESCO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc(N)c(C)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc(N)cc2F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.COc1cc(N)ccc1NC(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C.COc1cc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1N
InChIInChI=1S/2C37H46ClN3O9.C37H46ClN3O8.C36H43ClFN3O8/c1-20-9-8-10-29(47-7)37(45)18-28(48-32(43)19-37)22(3)34-36(4,50-34)30(49-35(44)40-24-11-12-25(39)27(16-24)46-6)17-31(42)41(5)26-15-23(13-20)14-21(2)33(26)38;1-20-9-8-10-29(47-7)37(45)18-28(48-32(43)19-37)22(3)34-36(4,50-34)30(49-35(44)40-25-12-11-24(39)16-27(25)46-6)17-31(42)41(5)26-15-23(13-20)14-21(2)33(26)38;1-20-9-8-10-29(46-7)37(45)18-28(47-32(43)19-37)23(4)34-36(5,49-34)30(48-35(44)40-25-11-12-26(39)21(2)15-25)17-31(42)41(6)27-16-24(13-20)14-22(3)33(27)38;1-19-8-7-9-28(46-6)36(45)17-27(47-31(43)18-36)21(3)33-35(4,49-33)29(48-34(44)40-25-11-10-23(39)15-24(25)38)16-30(42)41(5)26-14-22(12-19)13-20(2)32(26)37/h2*8-12,14-16,22,28-30,34,45H,13,17-19,39H2,1-7H3,(H,40,44);8-12,14-16,23,28-30,34,45H,13,17-19,39H2,1-7H3,(H,40,44);7-11,13-15,21,27-29,33,45H,12,16-18,39H2,1-6H3,(H,40,44)/b3*10-8+,20-9+;9-7+,19-8+/t2*22-,28+,29-,30+,34+,36+,37-;23-,28+,29-,30+,34+,36+,37-;21-,27+,28-,29+,33+,35+,36-/m1111/s1
InChIKeyLILLDOCOUVDQCH-SRCLEFCVSA-N
MW2820.92 g/mol
LogP22.48
Rot. Bonds14

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate (PubChem CID 159360318) has the molecular formula C147H181Cl4FN12O34 and a molecular weight of 2820.92 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate
PubChem CID159360318
Molecular FormulaC147H181Cl4FN12O34
Molecular Weight2820.92 g/mol
Exact Mass2817.15
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate
SMILESCO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc(N)c(C)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc(N)cc2F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.COc1cc(N)ccc1NC(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C.COc1cc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1N
InChIInChI=1S/2C37H46ClN3O9.C37H46ClN3O8.C36H43ClFN3O8/c1-20-9-8-10-29(47-7)37(45)18-28(48-32(43)19-37)22(3)34-36(4,50-34)30(49-35(44)40-24-11-12-25(39)27(16-24)46-6)17-31(42)41(5)26-15-23(13-20)14-21(2)33(26)38;1-20-9-8-10-29(47-7)37(45)18-28(48-32(43)19-37)22(3)34-36(4,50-34)30(49-35(44)40-25-12-11-24(39)16-27(25)46-6)17-31(42)41(5)26-15-23(13-20)14-21(2)33(26)38;1-20-9-8-10-29(46-7)37(45)18-28(47-32(43)19-37)23(4)34-36(5,49-34)30(48-35(44)40-25-11-12-26(39)21(2)15-25)17-31(42)41(6)27-16-24(13-20)14-22(3)33(27)38;1-19-8-7-9-28(46-6)36(45)17-27(47-31(43)18-36)21(3)33-35(4,49-33)29(48-34(44)40-25-11-10-23(39)15-24(25)38)16-30(42)41(5)26-14-22(12-19)13-20(2)32(26)37/h2*8-12,14-16,22,28-30,34,45H,13,17-19,39H2,1-7H3,(H,40,44);8-12,14-16,23,28-30,34,45H,13,17-19,39H2,1-7H3,(H,40,44);7-11,13-15,21,27-29,33,45H,12,16-18,39H2,1-6H3,(H,40,44)/b3*10-8+,20-9+;9-7+,19-8+/t2*22-,28+,29-,30+,34+,36+,37-;23-,28+,29-,30+,34+,36+,37-;21-,27+,28-,29+,33+,35+,36-/m1111/s1
InChIKeyLILLDOCOUVDQCH-SRCLEFCVSA-N
XLogP22.48
TPSA630.26 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds14
Heavy Atoms198
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002820.92
LogP ≤ 522.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate (CID 159360318) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate is CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc(N)c(C)c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)Nc2ccc(N)cc2F)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.COc1cc(N)ccc1NC(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]2(O)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C.COc1cc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)ccc1N.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate?
The InChIKey is LILLDOCOUVDQCH-SRCLEFCVSA-N. The full InChI is InChI=1S/2C37H46ClN3O9.C37H46ClN3O8.C36H43ClFN3O8/c1-20-9-8-10-29(47-7)37(45)18-28(48-32(43)19-37)22(3)34-36(4,50-34)30(49-35(44)40-24-11-12-25(39)27(16-24)46-6)17-31(42)41(5)26-15-23(13-20)14-21(2)33(26)38;1-20-9-8-10-29(47-7)37(45)18-28(48-32(43)19-37)22(3)34-36(4,50-34)30(49-35(44)40-25-12-11-24(39)16-27(25)46-6)17-31(42)41(5)26-15-23(13-20)14-21(2)33(26)38;1-20-9-8-10-29(46-7)37(45)18-28(47-32(43)19-37)23(4)34-36(5,49-34)30(48-35(44)40-25-11-12-26(39)21(2)15-25)17-31(42)41(6)27-16-24(13-20)14-22(3)33(27)38;1-19-8-7-9-28(46-6)36(45)17-27(47-31(43)18-36)21(3)33-35(4,49-33)29(48-34(44)40-25-11-10-23(39)15-24(25)38)16-30(42)41(5)26-14-22(12-19)13-20(2)32(26)37/h2*8-12,14-16,22,28-30,34,45H,13,17-19,39H2,1-7H3,(H,40,44);8-12,14-16,23,28-30,34,45H,13,17-19,39H2,1-7H3,(H,40,44);7-11,13-15,21,27-29,33,45H,12,16-18,39H2,1-6H3,(H,40,44)/b3*10-8+,20-9+;9-7+,19-8+/t2*22-,28+,29-,30+,34+,36+,37-;23-,28+,29-,30+,34+,36+,37-;21-,27+,28-,29+,33+,35+,36-/m1111/s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate?
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate has a molecular weight of 2820.92 g/mol, XLogP of 22.48, 14 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-fluorophenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-2-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methoxyphenyl)carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-(4-amino-3-methylphenyl)carbamate is sourced from PubChem (CID 159360318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).