(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide

C41H53N5O10S — CID 70823092

About (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide

(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide (PubChem CID 70823092) has the molecular formula C41H53N5O10S and a molecular weight of 807.97 g/mol. Its IUPAC name is (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide
• PubChem CID: 70823092
• Molecular Formula: C41H53N5O10S
• Molecular Weight: 807.97 g/mol
• Exact Mass: 807.35
• IUPAC Name: (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide
• SMILES: CCOc1cc2c3cc(c(OC)cc3n1)/C=C/CC(C)(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C1=O)O2
• InChI: InChI=1S/C41H53N5O10S/c1-5-54-35-21-34-29-18-25(33(53-4)20-31(29)42-35)12-11-17-40(2,3)24-55-39(50)43-30-14-10-8-6-7-9-13-26-22-41(26,38(49)45-57(51,52)28-15-16-28)44-36(47)32-19-27(56-34)23-46(32)37(30)48/h9,11-13,18,20-21,26-28,30,32H,5-8,10,14-17,19,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/b12-11+,13-9-/t26-,27-,30+,32+,41-/m1/s1
• InChIKey: CCLIPPZUDUFHJZ-WLHUSXJRSA-N
• XLogP: 4.53
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.97
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide?

The IUPAC name of (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide (CID 70823092) is (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide.

What is the SMILES notation for (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide?

The canonical SMILES for (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide is CCOc1cc2c3cc(c(OC)cc3n1)/C=C/CC(C)(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C1=O)O2.

What is the InChIKey of (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide?

The InChIKey is CCLIPPZUDUFHJZ-WLHUSXJRSA-N. The full InChI is InChI=1S/C41H53N5O10S/c1-5-54-35-21-34-29-18-25(33(53-4)20-31(29)42-35)12-11-17-40(2,3)24-55-39(50)43-30-14-10-8-6-7-9-13-26-22-41(26,38(49)45-57(51,52)28-15-16-28)44-36(47)32-19-27(56-34)23-46(32)37(30)48/h9,11-13,18,20-21,26-28,30,32H,5-8,10,14-17,19,22-24H2,1-4H3,(H,43,50)(H,44,47)(H,45,49)/b12-11+,13-9-/t26-,27-,30+,32+,41-/m1/s1.

What are the key properties of (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide?

(3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide has a molecular weight of 807.97 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,11S,12Z,19S,26E)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,8,20,32-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28(36),29,31(35),32-heptaene-9-carboxamide is sourced from PubChem (CID 70823092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).