(3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide

C85H113N5O19S2 — CID 91143900

About (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide

(3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide (PubChem CID 91143900) has the molecular formula C85H113N5O19S2 and a molecular weight of 1572.99 g/mol. Its IUPAC name is (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide.

Molecular Properties

• Compound Name: (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide
• PubChem CID: 91143900
• Molecular Formula: C85H113N5O19S2
• Molecular Weight: 1572.99 g/mol
• Exact Mass: 1571.75
• IUPAC Name: (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide
• SMILES: CC1(C)CC/C=C/c2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)CS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC1)C(=O)N3C2.CCOc1cc2c3cc(c(OC)cc3n1)CCCC(C)(C)COC(=O)C[C@H]1CCCCCCC[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@H](CN3C1=O)O2
• InChI: InChI=1S/C43H59N3O10S.C42H54N2O9S/c1-5-54-38-22-37-32-18-27(36(53-4)21-33(32)44-38)13-11-17-42(2,3)26-55-39(48)19-28-12-9-7-6-8-10-14-29-23-43(29,41(50)45-57(51,52)31-15-16-31)24-35(47)34-20-30(56-37)25-46(34)40(28)49;1-41(2)18-9-8-11-28-13-10-14-30-23-43(25-34(28)30)40(49)53-32-20-35-36(45)22-42(37(46)26-54(50,51)33-16-17-33)21-31(42)15-7-5-3-4-6-12-29(19-38(47)52-27-41)39(48)44(35)24-32/h18,21-22,28-31,34H,5-17,19-20,23-26H2,1-4H3,(H,45,50);7-8,10-11,13-15,29,31-33,35H,3-6,9,12,16-27H2,1-2H3/b;11-8+,15-7-/t28-,29-,30-,34+,43-;29-,31-,32-,35+,42-/m11/s1
• InChIKey: DJHIEBAWAVNZGT-LSPSUQRNSA-N
• XLogP: 12.34
• TPSA: 311.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1572.99
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide?

The IUPAC name of (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide (CID 91143900) is (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide.

What is the SMILES notation for (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide?

The canonical SMILES for (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide is CC1(C)CC/C=C/c2cccc3c2CN(C3)C(=O)O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)CS(=O)(=O)C5CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC1)C(=O)N3C2.CCOc1cc2c3cc(c(OC)cc3n1)CCCC(C)(C)COC(=O)C[C@H]1CCCCCCC[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@H](CN3C1=O)O2.

What is the InChIKey of (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide?

The InChIKey is DJHIEBAWAVNZGT-LSPSUQRNSA-N. The full InChI is InChI=1S/C43H59N3O10S.C42H54N2O9S/c1-5-54-38-22-37-32-18-27(36(53-4)21-33(32)44-38)13-11-17-42(2,3)26-55-39(48)19-28-12-9-7-6-8-10-14-29-23-43(29,41(50)45-57(51,52)31-15-16-31)24-35(47)34-20-30(56-37)25-46(34)40(28)49;1-41(2)18-9-8-11-28-13-10-14-30-23-43(25-34(28)30)40(49)53-32-20-35-36(45)22-42(37(46)26-54(50,51)33-16-17-33)21-31(42)15-7-5-3-4-6-12-29(19-38(47)52-27-41)39(48)44(35)24-32/h18,21-22,28-31,34H,5-17,19-20,23-26H2,1-4H3,(H,45,50);7-8,10-11,13-15,29,31-33,35H,3-6,9,12,16-27H2,1-2H3/b;11-8+,15-7-/t28-,29-,30-,34+,43-;29-,31-,32-,35+,42-/m11/s1.

What are the key properties of (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide?

(3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide has a molecular weight of 1572.99 g/mol, XLogP of 12.34, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,14E,23R,29Z,31S,33R,36S)-33-(2-cyclopropylsulfonylacetyl)-18,18-dimethyl-4,20-dioxa-1,6-diazahexacyclo[21.13.1.13,36.16,9.08,13.031,33]nonatriaconta-8,10,12,14,29-pentaene-5,21,35,37-tetrone;(3R,6S,9R,11R,19R)-N-cyclopropylsulfonyl-33-ethoxy-29-methoxy-24,24-dimethyl-7,21,37-trioxo-2,22-dioxa-5,32-diazahexacyclo[26.6.2.13,6.15,19.09,11.031,35]octatriaconta-1(34),28(36),29,31(35),32-pentaene-9-carboxamide is sourced from PubChem (CID 91143900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).