(3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide

C45H55N5O9S — CID 70307875

About (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide

(3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide (PubChem CID 70307875) has the molecular formula C45H55N5O9S and a molecular weight of 842.03 g/mol. Its IUPAC name is (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide
• PubChem CID: 70307875
• Molecular Formula: C45H55N5O9S
• Molecular Weight: 842.03 g/mol
• Exact Mass: 841.37
• IUPAC Name: (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide
• SMILES: COc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CCC(C)(C)COC(=O)N[C@H]1CCCCC/C=C\CC(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)O3
• InChI: InChI=1S/C45H55N5O9S/c1-45(2)22-14-13-17-30-23-33-37(26-39(30)57-3)46-36(29-15-9-8-10-16-29)25-40(33)59-31-24-38-42(52)47-34(41(51)49-60(55,56)32-20-21-32)18-11-6-4-5-7-12-19-35(43(53)50(38)27-31)48-44(54)58-28-45/h6,8-11,13,15-17,23,25-26,31-32,34-35,38H,4-5,7,12,14,18-22,24,27-28H2,1-3H3,(H,47,52)(H,48,54)(H,49,51)/b11-6-,17-13-/t31-,34?,35+,38+/m1/s1
• InChIKey: KMOMYJGWHGOZAN-VLXMNLFOSA-N
• XLogP: 6.19
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
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,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide?

The IUPAC name of (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide (CID 70307875) is (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide.

What is the SMILES notation for (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide?

The canonical SMILES for (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide is COc1cc2nc(-c3ccccc3)cc3c2cc1/C=C\CCC(C)(C)COC(=O)N[C@H]1CCCCC/C=C\CC(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)O3.

What is the InChIKey of (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide?

The InChIKey is KMOMYJGWHGOZAN-VLXMNLFOSA-N. The full InChI is InChI=1S/C45H55N5O9S/c1-45(2)22-14-13-17-30-23-33-37(26-39(30)57-3)46-36(29-15-9-8-10-16-29)25-40(33)59-31-24-38-42(52)47-34(41(51)49-60(55,56)32-20-21-32)18-11-6-4-5-7-12-19-35(43(53)50(38)27-31)48-44(54)58-28-45/h6,8-11,13,15-17,23,25-26,31-32,34-35,38H,4-5,7,12,14,18-22,24,27-28H2,1-3H3,(H,47,52)(H,48,54)(H,49,51)/b11-6-,17-13-/t31-,34?,35+,38+/m1/s1.

What are the key properties of (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide?

(3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide has a molecular weight of 842.03 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,11Z,18S,26E)-N-cyclopropylsulfonyl-29-methoxy-23,23-dimethyl-7,20,37-trioxo-33-phenyl-2,21-dioxa-5,8,19,32-tetrazapentacyclo[26.6.2.13,6.15,18.031,35]octatriaconta-1(34),11,26,28(36),29,31(35),32-heptaene-9-carboxamide is sourced from PubChem (CID 70307875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).