(3R,6R,7S,8E,11S,15R)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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

C34H43ClN2O7S — CID 166674805

About (3R,6R,7S,8E,11S,15R)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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 166674805) has the molecular formula C34H43ClN2O7S and a molecular weight of 659.25 g/mol. Its IUPAC name is (3R,6R,7S,8E,11S,15R)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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: 166674805
• Molecular Formula: C34H43ClN2O7S
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.25
• IUPAC Name: (3R,6R,7S,8E,11S,15R)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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: COCCO[C@H]1/C=C\C[C@H]2COC[C@@H]2S(=O)(=O)NC(=O)c2ccc3c(c2)N(CCCCc2cc(Cl)ccc2CO3)C[C@@H]2CC[C@H]21
• InChI: InChI=1S/C34H43ClN2O7S/c1-41-15-16-43-31-7-4-6-27-20-42-22-33(27)45(39,40)36-34(38)24-10-13-32-30(18-24)37(19-25-9-12-29(25)31)14-3-2-5-23-17-28(35)11-8-26(23)21-44-32/h4,7-8,10-11,13,17-18,25,27,29,31,33H,2-3,5-6,9,12,14-16,19-22H2,1H3,(H,36,38)/b7-4-/t25-,27-,29+,31-,33-/m0/s1
• InChIKey: KNLRHGMBOAVRHN-VJYUMBKYSA-N
• XLogP: 5.15
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,8E,11S,15R)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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 166674805) is (3R,6R,7S,8E,11S,15R)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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 COCCO[C@H]1/C=C\C[C@H]2COC[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)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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 KNLRHGMBOAVRHN-VJYUMBKYSA-N. The full InChI is InChI=1S/C34H43ClN2O7S/c1-41-15-16-43-31-7-4-6-27-20-42-22-33(27)45(39,40)36-34(38)24-10-13-32-30(18-24)37(19-25-9-12-29(25)31)14-3-2-5-23-17-28(35)11-8-26(23)21-44-32/h4,7-8,10-11,13,17-18,25,27,29,31,33H,2-3,5-6,9,12,14-16,19-22H2,1H3,(H,36,38)/b7-4-/t25-,27-,29+,31-,33-/m0/s1.

What are the key properties of (3R,6R,7S,8E,11S,15R)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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 659.25 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,8E,11S,15R)-28-chloro-7-(2-methoxyethoxy)-16,16-dioxo-13,23-dioxa-16λ6-thia-1,17-diazahexacyclo[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 166674805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).