(7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one

C38H50ClN3O6S — CID 163983348

About (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one

(7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one (PubChem CID 163983348) has the molecular formula C38H50ClN3O6S and a molecular weight of 712.35 g/mol. Its IUPAC name is (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one.

Molecular Properties

• Compound Name: (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one
• PubChem CID: 163983348
• Molecular Formula: C38H50ClN3O6S
• Molecular Weight: 712.35 g/mol
• Exact Mass: 711.31
• IUPAC Name: (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one
• SMILES: C[C@@H]1[C@@H](C)C/C=C\[C@@H](C2OCC(N(C)C)CO2)[C@@H]2CC3CC32CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C38H50ClN3O6S/c1-24-8-7-10-32(37-47-21-31(22-48-37)41(3)4)33-18-29-19-38(29,33)23-42-15-6-5-9-26-16-30(39)13-11-28(26)20-46-35-14-12-27(17-34(35)42)36(43)40-49(44,45)25(24)2/h7,10-14,16-17,24-25,29,31-33,37H,5-6,8-9,15,18-23H2,1-4H3,(H,40,43)/b10-7-/t24-,25+,29?,31?,32+,33-,37?,38?/m0/s1
• InChIKey: TUEGDVVPQQIOQZ-ZTLJMEGKSA-N
• XLogP: 6.05
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.35
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one?

The IUPAC name of (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one (CID 163983348) is (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one.

What is the SMILES notation for (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one?

The canonical SMILES for (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one is C[C@@H]1[C@@H](C)C/C=C\[C@@H](C2OCC(N(C)C)CO2)[C@@H]2CC3CC32CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one?

The InChIKey is TUEGDVVPQQIOQZ-ZTLJMEGKSA-N. The full InChI is InChI=1S/C38H50ClN3O6S/c1-24-8-7-10-32(37-47-21-31(22-48-37)41(3)4)33-18-29-19-38(29,33)23-42-15-6-5-9-26-16-30(39)13-11-28(26)20-46-35-14-12-27(17-34(35)42)36(43)40-49(44,45)25(24)2/h7,10-14,16-17,24-25,29,31-33,37H,5-6,8-9,15,18-23H2,1-4H3,(H,40,43)/b10-7-/t24-,25+,29?,31?,32+,33-,37?,38?/m0/s1.

What are the key properties of (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one?

(7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one has a molecular weight of 712.35 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R,9E,12S,13R)-26-chloro-8-[5-(dimethylamino)-1,3-dioxan-2-yl]-12,13-dimethyl-14,14-dioxo-21-oxa-14λ6-thia-1,15-diazahexacyclo[15.15.2.03,5.03,7.020,33.023,28]tetratriaconta-9,17(34),18,20(33),23(28),24,26-heptaen-16-one is sourced from PubChem (CID 163983348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).