(3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide

C37H45N5O9S — CID 90936451

About (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide

(3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide (PubChem CID 90936451) has the molecular formula C37H45N5O9S and a molecular weight of 735.86 g/mol. Its IUPAC name is (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide
• PubChem CID: 90936451
• Molecular Formula: C37H45N5O9S
• Molecular Weight: 735.86 g/mol
• Exact Mass: 735.29
• IUPAC Name: (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide
• SMILES: COc1cc2ccnc3c2cc1C=CCCCOC(=O)N[C@H]1CCCCCC=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/C37H45N5O9S/c1-49-31-19-23-15-16-38-33-28(23)18-24(31)10-6-5-9-17-50-36(46)39-29-12-8-4-2-3-7-11-25-21-37(25,35(45)41-52(47,48)27-13-14-27)40-32(43)30-20-26(51-33)22-42(30)34(29)44/h6-7,10-11,15-16,18-19,25-27,29-30H,2-5,8-9,12-14,17,20-22H2,1H3,(H,39,46)(H,40,43)(H,41,45)/t25-,26-,29+,30+,37-/m1/s1
• InChIKey: LXEKHKONUIYQHC-VFAGUMNQSA-N
• XLogP: 3.50
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.86
LogP ≤ 5	3.50
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,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide?

The IUPAC name of (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide (CID 90936451) is (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide.

What is the SMILES notation for (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide?

The canonical SMILES for (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide is COc1cc2ccnc3c2cc1C=CCCCOC(=O)N[C@H]1CCCCCC=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,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide?

The InChIKey is LXEKHKONUIYQHC-VFAGUMNQSA-N. The full InChI is InChI=1S/C37H45N5O9S/c1-49-31-19-23-15-16-38-33-28(23)18-24(31)10-6-5-9-17-50-36(46)39-29-12-8-4-2-3-7-11-25-21-37(25,35(45)41-52(47,48)27-13-14-27)40-32(43)30-20-26(51-33)22-42(30)34(29)44/h6-7,10-11,15-16,18-19,25-27,29-30H,2-5,8-9,12-14,17,20-22H2,1H3,(H,39,46)(H,40,43)(H,41,45)/t25-,26-,29+,30+,37-/m1/s1.

What are the key properties of (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide?

(3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide has a molecular weight of 735.86 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,11S,19S)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-2,22-dioxa-5,8,20,34-tetrazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide is sourced from PubChem (CID 90936451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).