(3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide

C38H42N6O9S — CID 123543914

About (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide

(3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide (PubChem CID 123543914) has the molecular formula C38H42N6O9S and a molecular weight of 758.85 g/mol. Its IUPAC name is (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide.

Molecular Properties

• Compound Name: (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide
• PubChem CID: 123543914
• Molecular Formula: C38H42N6O9S
• Molecular Weight: 758.85 g/mol
• Exact Mass: 758.27
• IUPAC Name: (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide
• SMILES: O=C1N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)NC(=O)c2cccc(n2)-c2cccc(c2)OCC#CCO1
• InChI: InChI=1S/C38H42N6O9S/c45-33-30-15-9-14-29(40-30)24-10-8-12-27(20-24)52-18-6-7-19-53-37(49)41-31-13-5-3-1-2-4-11-25-22-38(25,36(48)43-54(50,51)28-16-17-28)42-34(46)32-21-26(39-33)23-44(32)35(31)47/h4,8-12,14-15,20,25-26,28,31-32H,1-3,5,13,16-19,21-23H2,(H,39,45)(H,41,49)(H,42,46)(H,43,48)/t25-,26-,31+,32+,38-/m1/s1
• InChIKey: HSBRSDDKQBYFAT-ZITUYDNVSA-N
• XLogP: 1.94
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.85
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide?

The IUPAC name of (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide (CID 123543914) is (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide.

What is the SMILES notation for (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide?

The canonical SMILES for (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide is O=C1N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@H](CN3C2=O)NC(=O)c2cccc(n2)-c2cccc(c2)OCC#CCO1.

What is the InChIKey of (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide?

The InChIKey is HSBRSDDKQBYFAT-ZITUYDNVSA-N. The full InChI is InChI=1S/C38H42N6O9S/c45-33-30-15-9-14-29(40-30)24-10-8-12-27(20-24)52-18-6-7-19-53-37(49)41-31-13-5-3-1-2-4-11-25-22-38(25,36(48)43-54(50,51)28-16-17-28)42-34(46)32-21-26(39-33)23-44(32)35(31)47/h4,8-12,14-15,20,25-26,28,31-32H,1-3,5,13,16-19,21-23H2,(H,39,45)(H,41,49)(H,42,46)(H,43,48)/t25-,26-,31+,32+,38-/m1/s1.

What are the key properties of (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide?

(3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide has a molecular weight of 758.85 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,24S,32S,34R,37S)-N-cyclopropylsulfonyl-5,22,36,38-tetraoxo-16,21-dioxa-1,4,23,35,41-pentazahexacyclo[22.13.1.13,37.16,10.111,15.032,34]hentetraconta-6,8,10(41),11(40),12,14,30-heptaen-18-yne-34-carboxamide is sourced from PubChem (CID 123543914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).