(3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide

C48H57N3O8S — CID 59571224

About (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide

(3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide (PubChem CID 59571224) has the molecular formula C48H57N3O8S and a molecular weight of 836.06 g/mol. Its IUPAC name is (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide
• PubChem CID: 59571224
• Molecular Formula: C48H57N3O8S
• Molecular Weight: 836.06 g/mol
• Exact Mass: 835.39
• IUPAC Name: (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide
• SMILES: COc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CCCCCCC(=O)C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@H](CN2C1=O)O3
• InChI: InChI=1S/C48H57N3O8S/c1-58-44-28-41-39-25-33(44)18-10-5-2-3-8-15-21-36(52)24-34-19-11-6-4-7-14-20-35-29-48(35,47(55)50-60(56,57)38-22-23-38)30-43(53)42-26-37(31-51(42)46(34)54)59-45(39)27-40(49-41)32-16-12-9-13-17-32/h9-10,12-14,16-18,20,25,27-28,34-35,37-38,42H,2-8,11,15,19,21-24,26,29-31H2,1H3,(H,50,55)/b18-10-,20-14-/t34-,35+,37-,42+,48-/m1/s1
• InChIKey: VAFIIDOQJANUCJ-DPQUTPEHSA-N
• XLogP: 8.30
• TPSA: 149.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.06
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide?

The IUPAC name of (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide (CID 59571224) is (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide.

What is the SMILES notation for (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide?

The canonical SMILES for (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide is COc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CCCCCCC(=O)C[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@H](CN2C1=O)O3.

What is the InChIKey of (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide?

The InChIKey is VAFIIDOQJANUCJ-DPQUTPEHSA-N. The full InChI is InChI=1S/C48H57N3O8S/c1-58-44-28-41-39-25-33(44)18-10-5-2-3-8-15-21-36(52)24-34-19-11-6-4-7-14-20-35-29-48(35,47(55)50-60(56,57)38-22-23-38)30-43(53)42-26-37(31-51(42)46(34)54)59-45(39)27-40(49-41)32-16-12-9-13-17-32/h9-10,12-14,16-18,20,25,27-28,34-35,37-38,42H,2-8,11,15,19,21-24,26,29-31H2,1H3,(H,50,55)/b18-10-,20-14-/t34-,35+,37-,42+,48-/m1/s1.

What are the key properties of (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide?

(3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide has a molecular weight of 836.06 g/mol, XLogP of 8.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,11R,12Z,19R,28E)-N-cyclopropylsulfonyl-31-methoxy-7,21,39-trioxo-35-phenyl-2-oxa-5,34-diazahexacyclo[28.6.2.13,6.15,19.09,11.033,37]tetraconta-1(36),12,28,30(38),31,33(37),34-heptaene-9-carboxamide is sourced from PubChem (CID 59571224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).