(3R,6S,9R,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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

C39H49N5O10S — CID 25196655

About (3R,6S,9R,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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 25196655) has the molecular formula C39H49N5O10S and a molecular weight of 779.91 g/mol. Its IUPAC name is (3R,6S,9R,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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: 25196655
• Molecular Formula: C39H49N5O10S
• Molecular Weight: 779.91 g/mol
• Exact Mass: 779.32
• IUPAC Name: (3R,6S,9R,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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: COc1cc2c3cc(c(OC)cc3n1)/C=C/C[C@@H](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/C39H49N5O10S/c1-23-10-9-11-24-16-28-30(18-32(24)51-2)40-34(52-3)19-33(28)54-26-17-31-35(45)42-39(37(47)43-55(49,50)27-14-15-27)20-25(39)12-7-5-4-6-8-13-29(36(46)44(31)21-26)41-38(48)53-22-23/h7,9,11-12,16,18-19,23,25-27,29,31H,4-6,8,10,13-15,17,20-22H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b11-9+,12-7-/t23-,25+,26-,29+,31+,39-/m1/s1
• InChIKey: DBGAXDUXMFWALZ-QFASJNDVSA-N
• XLogP: 3.75
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.91
LogP ≤ 5	3.75
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,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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 25196655) is (3R,6S,9R,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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 COc1cc2c3cc(c(OC)cc3n1)/C=C/C[C@@H](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,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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 DBGAXDUXMFWALZ-QFASJNDVSA-N. The full InChI is InChI=1S/C39H49N5O10S/c1-23-10-9-11-24-16-28-30(18-32(24)51-2)40-34(52-3)19-33(28)54-26-17-31-35(45)42-39(37(47)43-55(49,50)27-14-15-27)20-25(39)12-7-5-4-6-8-13-29(36(46)44(31)21-26)41-38(48)53-22-23/h7,9,11-12,16,18-19,23,25-27,29,31H,4-6,8,10,13-15,17,20-22H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b11-9+,12-7-/t23-,25+,26-,29+,31+,39-/m1/s1.

What are the key properties of (3R,6S,9R,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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 779.91 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,11R,12Z,19S,24R,26E)-N-cyclopropylsulfonyl-29,33-dimethoxy-24-methyl-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 25196655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).