(4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate

C68H85Cl2N3O23 — CID 161100691

About (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate

(4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate (PubChem CID 161100691) has the molecular formula C68H85Cl2N3O23 and a molecular weight of 1383.33 g/mol. Its IUPAC name is (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate
• PubChem CID: 161100691
• Molecular Formula: C68H85Cl2N3O23
• Molecular Weight: 1383.33 g/mol
• Exact Mass: 1381.50
• IUPAC Name: (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate
• SMILES: C.C.C.COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O.COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.C[C@@H]1C[C@@H]2O[C@H]2/C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C29H40N2O9.C18H16ClNO8.C18H17ClO6.3CH4/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6;1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19;1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19;;;/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35);5-7,23-24H,3-4H2,1-2H3,(H,20,25);2-5,8-9,14-15,21-22H,6-7H2,1H3;3*1H4/b10-8-,16-9+,18-13+;;4-2+,5-3+;;;/t15-,17+,22+,23+,24-,26+;;9-,14+,15+;;;/m1.1.../s1
• InChIKey: UIJMMNCDJMGBIG-YBEYODCCSA-N
• XLogP: 8.16
• TPSA: 399.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1383.33
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate?

The IUPAC name of (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate (CID 161100691) is (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate.

What is the SMILES notation for (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate?

The canonical SMILES for (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate is C.C.C.COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O.COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.C[C@@H]1C[C@@H]2O[C@H]2/C=C/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.

What is the InChIKey of (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate?

The InChIKey is UIJMMNCDJMGBIG-YBEYODCCSA-N. The full InChI is InChI=1S/C29H40N2O9.C18H16ClNO8.C18H17ClO6.3CH4/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6;1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19;1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19;;;/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35);5-7,23-24H,3-4H2,1-2H3,(H,20,25);2-5,8-9,14-15,21-22H,6-7H2,1H3;3*1H4/b10-8-,16-9+,18-13+;;4-2+,5-3+;;;/t15-,17+,22+,23+,24-,26+;;9-,14+,15+;;;/m1.1.../s1.

What are the key properties of (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate?

(4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate has a molecular weight of 1383.33 g/mol, XLogP of 8.16, 10 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione;[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane;methyl 3-chloro-4,6-dihydroxy-2-[3-[(4-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]-3-oxopropyl]benzoate is sourced from PubChem (CID 161100691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).