(3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide

C46H53N3O9S — CID 90948616

About (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide

(3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide (PubChem CID 90948616) has the molecular formula C46H53N3O9S and a molecular weight of 824.01 g/mol. Its IUPAC name is (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide
• PubChem CID: 90948616
• Molecular Formula: C46H53N3O9S
• Molecular Weight: 824.01 g/mol
• Exact Mass: 823.35
• IUPAC Name: (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide
• SMILES: COc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CCCCOC(=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/C46H53N3O9S/c1-56-41-26-38-36-22-31(41)16-8-5-6-13-21-57-43(51)23-32-17-9-3-2-4-12-18-33-27-46(33,45(53)48-59(54,55)35-19-20-35)28-40(50)39-24-34(29-49(39)44(32)52)58-42(36)25-37(47-38)30-14-10-7-11-15-30/h7-8,10-12,14-16,18,22,25-26,32-35,39H,2-6,9,13,17,19-21,23-24,27-29H2,1H3,(H,48,53)/b16-8-,18-12-/t32-,33-,34-,39+,46-/m1/s1
• InChIKey: JVRMEYDSVFRFRC-NUXUVKTESA-N
• XLogP: 7.10
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.01
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide?

The IUPAC name of (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide (CID 90948616) is (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide.

What is the SMILES notation for (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide?

The canonical SMILES for (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide is COc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CCCCOC(=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,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide?

The InChIKey is JVRMEYDSVFRFRC-NUXUVKTESA-N. The full InChI is InChI=1S/C46H53N3O9S/c1-56-41-26-38-36-22-31(41)16-8-5-6-13-21-57-43(51)23-32-17-9-3-2-4-12-18-33-27-46(33,45(53)48-59(54,55)35-19-20-35)28-40(50)39-24-34(29-49(39)44(32)52)58-42(36)25-37(47-38)30-14-10-7-11-15-30/h7-8,10-12,14-16,18,22,25-26,32-35,39H,2-6,9,13,17,19-21,23-24,27-29H2,1H3,(H,48,53)/b16-8-,18-12-/t32-,33-,34-,39+,46-/m1/s1.

What are the key properties of (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide?

(3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide has a molecular weight of 824.01 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,11S,12Z,19R,27E)-N-cyclopropylsulfonyl-30-methoxy-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,33-diazahexacyclo[27.6.2.13,6.15,19.09,11.032,36]nonatriaconta-1(35),12,27,29(37),30,32(36),33-heptaene-9-carboxamide is sourced from PubChem (CID 90948616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).