(3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide

C81H104N10O16S2 — CID 160865992

About (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide

(3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide (PubChem CID 160865992) has the molecular formula C81H104N10O16S2 and a molecular weight of 1537.91 g/mol. Its IUPAC name is (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide.

Molecular Properties

• Compound Name: (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide
• PubChem CID: 160865992
• Molecular Formula: C81H104N10O16S2
• Molecular Weight: 1537.91 g/mol
• Exact Mass: 1536.71
• IUPAC Name: (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@]23C[C@@H]2/C=C/CCCCC[C@@H]2CC(=O)O[C@@]4(C)C[C@@H]4CCCCCc4nc5ccccc5nc4O[C@@H]4C[C@@H](C(=O)N3)N(C4)C2=O)CC1.C[C@@]12C[C@H]1CCCCCc1nc3ccccc3nc1O[C@H]1C[C@@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](CC(=O)O2)C(=O)N3C1
• InChI: InChI=1S/C41H53N5O8S.C40H51N5O8S/c1-39(19-20-39)55(51,52)45-38(50)41-24-28(41)15-8-5-3-4-7-13-26-21-34(47)54-40(2)23-27(40)14-9-6-10-18-32-36(43-31-17-12-11-16-30(31)42-32)53-29-22-33(35(48)44-41)46(25-29)37(26)49;1-39-22-26(39)13-8-5-9-17-32-36(42-31-16-11-10-15-30(31)41-32)52-28-21-33-35(47)43-40(38(49)44-54(50,51)29-18-19-29)23-27(40)14-7-4-2-3-6-12-25(20-34(46)53-39)37(48)45(33)24-28/h8,11-12,15-17,26-29,33H,3-7,9-10,13-14,18-25H2,1-2H3,(H,44,48)(H,45,50);7,10-11,14-16,25-29,33H,2-6,8-9,12-13,17-24H2,1H3,(H,43,47)(H,44,49)/b15-8+;14-7+/t26-,27+,28+,29-,33+,40+,41+;25-,26-,27-,28+,33-,39-,40-/m11/s1
• InChIKey: SLCWFIGNGDPBHX-NWNRCBQTSA-N
• XLogP: 9.24
• TPSA: 347.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1537.91
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?

The IUPAC name of (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide (CID 160865992) is (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide.

What is the SMILES notation for (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?

The canonical SMILES for (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide is CC1(S(=O)(=O)NC(=O)[C@]23C[C@@H]2/C=C/CCCCC[C@@H]2CC(=O)O[C@@]4(C)C[C@@H]4CCCCCc4nc5ccccc5nc4O[C@@H]4C[C@@H](C(=O)N3)N(C4)C2=O)CC1.C[C@@]12C[C@H]1CCCCCc1nc3ccccc3nc1O[C@H]1C[C@@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C/CCCCC[C@H](CC(=O)O2)C(=O)N3C1.

What is the InChIKey of (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?

The InChIKey is SLCWFIGNGDPBHX-NWNRCBQTSA-N. The full InChI is InChI=1S/C41H53N5O8S.C40H51N5O8S/c1-39(19-20-39)55(51,52)45-38(50)41-24-28(41)15-8-5-3-4-7-13-26-21-34(47)54-40(2)23-27(40)14-9-6-10-18-32-36(43-31-17-12-11-16-30(31)42-32)53-29-22-33(35(48)44-41)46(25-29)37(26)49;1-39-22-26(39)13-8-5-9-17-32-36(42-31-16-11-10-15-30(31)41-32)52-28-21-33-35(47)43-40(38(49)44-54(50,51)29-18-19-29)23-27(40)14-7-4-2-3-6-12-25(20-34(46)53-39)37(48)45(33)24-28/h8,11-12,15-17,26-29,33H,3-7,9-10,13-14,18-25H2,1-2H3,(H,44,48)(H,45,50);7,10-11,14-16,25-29,33H,2-6,8-9,12-13,17-24H2,1H3,(H,43,47)(H,44,49)/b15-8+;14-7+/t26-,27+,28+,29-,33+,40+,41+;25-,26-,27-,28+,33-,39-,40-/m11/s1.

What are the key properties of (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide?

(3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide has a molecular weight of 1537.91 g/mol, XLogP of 9.24, 6 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,20R,22R,26R,32Z,34S,36R,39S)-N-cyclopropylsulfonyl-22-methyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide;(3R,20R,22R,26R,32Z,34S,36R,39S)-22-methyl-N-(1-methylcyclopropyl)sulfonyl-24,38,40-trioxo-4,23-dioxa-1,6,13,37-tetrazaheptacyclo[24.13.1.13,39.05,14.07,12.020,22.034,36]hentetraconta-5,7,9,11,13,32-hexaene-36-carboxamide is sourced from PubChem (CID 160865992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).