(3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide

C39H47N5O9S — CID 67960899

About (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide

(3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide (PubChem CID 67960899) has the molecular formula C39H47N5O9S and a molecular weight of 761.90 g/mol. Its IUPAC name is (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide.

Molecular Properties

• Compound Name: (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide
• PubChem CID: 67960899
• Molecular Formula: C39H47N5O9S
• Molecular Weight: 761.90 g/mol
• Exact Mass: 761.31
• IUPAC Name: (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide
• SMILES: O=C1N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)NC(=O)c2cccc(c2)-c2cccc(c2)OCCCCO1
• InChI: InChI=1S/C39H47N5O9S/c45-34-27-12-8-10-25(20-27)26-11-9-14-30(21-26)52-18-6-7-19-53-38(49)41-32-15-5-3-1-2-4-13-28-23-39(28,37(48)43-54(50,51)31-16-17-31)42-35(46)33-22-29(40-34)24-44(33)36(32)47/h4,8-14,20-21,28-29,31-33H,1-3,5-7,15-19,22-24H2,(H,40,45)(H,41,49)(H,42,46)(H,43,48)/b13-4-/t28-,29-,32+,33+,39-/m1/s1
• InChIKey: PYBXTOSOVNADIL-XIHLQVAKSA-N
• XLogP: 3.32
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.90
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide?

The IUPAC name of (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide (CID 67960899) is (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide.

What is the SMILES notation for (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide?

The canonical SMILES for (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide is O=C1N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)NC(=O)c2cccc(c2)-c2cccc(c2)OCCCCO1.

What is the InChIKey of (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide?

The InChIKey is PYBXTOSOVNADIL-XIHLQVAKSA-N. The full InChI is InChI=1S/C39H47N5O9S/c45-34-27-12-8-10-25(20-27)26-11-9-14-30(21-26)52-18-6-7-19-53-38(49)41-32-15-5-3-1-2-4-13-28-23-39(28,37(48)43-54(50,51)31-16-17-31)42-35(46)33-22-29(40-34)24-44(33)36(32)47/h4,8-14,20-21,28-29,31-33H,1-3,5-7,15-19,22-24H2,(H,40,45)(H,41,49)(H,42,46)(H,43,48)/b13-4-/t28-,29-,32+,33+,39-/m1/s1.

What are the key properties of (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide?

(3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide has a molecular weight of 761.90 g/mol, XLogP of 3.32, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,24S,30Z,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35-tetrazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaene-34-carboxamide is sourced from PubChem (CID 67960899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).