(3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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

C45H53N5O9S — CID 25196199

About (3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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 25196199) has the molecular formula C45H53N5O9S and a molecular weight of 840.01 g/mol. Its IUPAC name is (3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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: 25196199
• Molecular Formula: C45H53N5O9S
• Molecular Weight: 840.01 g/mol
• Exact Mass: 839.36
• IUPAC Name: (3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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\CC[C@H](C)COC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)O3
• InChI: InChI=1S/C45H53N5O9S/c1-28-13-11-12-16-30-21-34-37(24-39(30)57-2)46-36(29-14-7-6-8-15-29)23-40(34)59-32-22-38-41(51)48-45(43(53)49-60(55,56)33-19-20-33)25-31(45)17-9-4-3-5-10-18-35(42(52)50(38)26-32)47-44(54)58-27-28/h6-9,12,14-17,21,23-24,28,31-33,35,38H,3-5,10-11,13,18-20,22,25-27H2,1-2H3,(H,47,54)(H,48,51)(H,49,53)/b16-12-,17-9-/t28-,31-,32+,35-,38-,45+/m0/s1
• InChIKey: FTBGWLOBJBBELO-HROCGSQYSA-N
• XLogP: 5.80
• 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	840.01
LogP ≤ 5	5.80
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,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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 25196199) is (3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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\CC[C@H](C)COC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@H](CN2C1=O)O3.

What is the InChIKey of (3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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 FTBGWLOBJBBELO-HROCGSQYSA-N. The full InChI is InChI=1S/C45H53N5O9S/c1-28-13-11-12-16-30-21-34-37(24-39(30)57-2)46-36(29-14-7-6-8-15-29)23-40(34)59-32-22-38-41(51)48-45(43(53)49-60(55,56)33-19-20-33)25-31(45)17-9-4-3-5-10-18-35(42(52)50(38)26-32)47-44(54)58-27-28/h6-9,12,14-17,21,23-24,28,31-33,35,38H,3-5,10-11,13,18-20,22,25-27H2,1-2H3,(H,47,54)(H,48,51)(H,49,53)/b16-12-,17-9-/t28-,31-,32+,35-,38-,45+/m0/s1.

What are the key properties of (3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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 840.01 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,11R,12Z,19S,24S,27Z)-N-cyclopropylsulfonyl-30-methoxy-24-methyl-7,21,38-trioxo-34-phenyl-2,22-dioxa-5,8,20,33-tetrazahexacyclo[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 25196199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).