(3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one

C34H42ClN3O6S — CID 166674564

About (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one

(3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one (PubChem CID 166674564) has the molecular formula C34H42ClN3O6S and a molecular weight of 656.25 g/mol. Its IUPAC name is (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one.

Molecular Properties

• Compound Name: (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one
• PubChem CID: 166674564
• Molecular Formula: C34H42ClN3O6S
• Molecular Weight: 656.25 g/mol
• Exact Mass: 655.25
• IUPAC Name: (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one
• SMILES: CO[C@H]1/C=C\C[C@H]2CN(C(C)=O)C[C@@H]2S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C34H42ClN3O6S/c1-22(39)38-19-26-7-5-8-31(43-2)29-13-10-25(29)18-37-15-4-3-6-23-16-28(35)12-9-27(23)21-44-32-14-11-24(17-30(32)37)34(40)36-45(41,42)33(26)20-38/h5,8-9,11-12,14,16-17,25-26,29,31,33H,3-4,6-7,10,13,15,18-21H2,1-2H3,(H,36,40)/b8-5-/t25-,26-,29+,31-,33-/m0/s1
• InChIKey: LAHUOWAYMNARRD-XHQUZIJTSA-N
• XLogP: 4.97
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.25
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one?

The IUPAC name of (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one (CID 166674564) is (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one.

What is the SMILES notation for (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one?

The canonical SMILES for (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one is CO[C@H]1/C=C\C[C@H]2CN(C(C)=O)C[C@@H]2S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21.

What is the InChIKey of (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one?

The InChIKey is LAHUOWAYMNARRD-XHQUZIJTSA-N. The full InChI is InChI=1S/C34H42ClN3O6S/c1-22(39)38-19-26-7-5-8-31(43-2)29-13-10-25(29)18-37-15-4-3-6-23-16-28(35)12-9-27(23)21-44-32-14-11-24(17-30(32)37)34(40)36-45(41,42)33(26)20-38/h5,8-9,11-12,14,16-17,25-26,29,31,33H,3-4,6-7,10,13,15,18-21H2,1-2H3,(H,36,40)/b8-5-/t25-,26-,29+,31-,33-/m0/s1.

What are the key properties of (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one?

(3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one has a molecular weight of 656.25 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,11S,15R)-13-acetyl-28-chloro-7-methoxy-16,16-dioxo-23-oxa-16λ6-thia-1,13,17-triazahexacyclo[17.15.2.03,6.011,15.022,35.025,30]hexatriaconta-8,19(36),20,22(35),25(30),26,28-heptaen-18-one is sourced from PubChem (CID 166674564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).