(4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C47H57ClN2O12 — CID 162225277

About (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

(4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 162225277) has the molecular formula C47H57ClN2O12 and a molecular weight of 877.43 g/mol. Its IUPAC name is (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 162225277
• Molecular Formula: C47H57ClN2O12
• Molecular Weight: 877.43 g/mol
• Exact Mass: 876.36
• IUPAC Name: (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CC1=C2C[C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/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/C29H40N2O6.C18H17ClO6/c1-15-11-18(4)25(33)19(5)13-20(6)27(37-29(30)36)16(2)9-8-10-17(3)28(35)31-23-14-24(32)21(7)22(12-15)26(23)34;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/h8-10,13-16,18-19,25,27,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35);2-5,8-9,14-15,21-22H,6-7H2,1H3/b9-8-,17-10+,20-13+;4-2+,5-3+/t15-,16-,18-,19-,25-,27+;9-,14-,15-/m01/s1
• InChIKey: ZURCOYYMNWRHKR-CXZWARMWSA-N
• XLogP: 6.76
• TPSA: 232.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.43
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 162225277) is (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CC1=C2C[C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/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,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is ZURCOYYMNWRHKR-CXZWARMWSA-N. The full InChI is InChI=1S/C29H40N2O6.C18H17ClO6/c1-15-11-18(4)25(33)19(5)13-20(6)27(37-29(30)36)16(2)9-8-10-17(3)28(35)31-23-14-24(32)21(7)22(12-15)26(23)34;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/h8-10,13-16,18-19,25,27,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35);2-5,8-9,14-15,21-22H,6-7H2,1H3/b9-8-,17-10+,20-13+;4-2+,5-3+/t15-,16-,18-,19-,25-,27+;9-,14-,15-/m01/s1.

What are the key properties of (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

(4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 877.43 g/mol, XLogP of 6.76, 1 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,8R,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,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 162225277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).