(3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide

C39H46N6O10S — CID 59238125

About (3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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 59238125) has the molecular formula C39H46N6O10S and a molecular weight of 790.90 g/mol. Its IUPAC name is (3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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: 59238125
• Molecular Formula: C39H46N6O10S
• Molecular Weight: 790.90 g/mol
• Exact Mass: 790.30
• IUPAC Name: (3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide
• SMILES: C=CC(=O)N1CCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C1)NC(=O)OCCC/C=C\c1cc2c(nccc2cc1OC)O3
• InChI: InChI=1S/C39H46N6O10S/c1-3-33(46)44-16-8-4-7-11-26-21-39(26,37(49)43-56(51,52)28-12-13-28)42-34(47)31-20-27-22-45(31)36(48)30(23-44)41-38(50)54-17-9-5-6-10-25-18-29-24(19-32(25)53-2)14-15-40-35(29)55-27/h3,6-7,10-11,14-15,18-19,26-28,30-31H,1,4-5,8-9,12-13,16-17,20-23H2,2H3,(H,41,50)(H,42,47)(H,43,49)/b10-6-,11-7-/t26-,27+,30-,31-,39+/m0/s1
• InChIKey: LFTFZMUSUCKYEM-BGQJHSATSA-N
• XLogP: 2.34
• TPSA: 202.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.90
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide (CID 59238125) is (3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),12,26,28,30,32,35-heptaene-9-carboxamide is C=CC(=O)N1CCC/C=C\[C@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@H](C1)NC(=O)OCCC/C=C\c1cc2c(nccc2cc1OC)O3.

What is the InChIKey of (3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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 LFTFZMUSUCKYEM-BGQJHSATSA-N. The full InChI is InChI=1S/C39H46N6O10S/c1-3-33(46)44-16-8-4-7-11-26-21-39(26,37(49)43-56(51,52)28-12-13-28)42-34(47)31-20-27-22-45(31)36(48)30(23-44)41-38(50)54-17-9-5-6-10-25-18-29-24(19-32(25)53-2)14-15-40-35(29)55-27/h3,6-7,10-11,14-15,18-19,26-28,30-31H,1,4-5,8-9,12-13,16-17,20-23H2,2H3,(H,41,50)(H,42,47)(H,43,49)/b10-6-,11-7-/t26-,27+,30-,31-,39+/m0/s1.

What are the key properties of (3R,6S,9R,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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,11R,12Z,19S,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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 790.90 g/mol, XLogP of 2.34, 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,26E)-N-cyclopropylsulfonyl-29-methoxy-7,21,37-trioxo-17-prop-2-enoyl-2,22-dioxa-5,8,17,20,34-pentazahexacyclo[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 59238125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).