(16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane

C125H143N21O19 — CID 160607206

About (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane

(16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane (PubChem CID 160607206) has the molecular formula C125H143N21O19 and a molecular weight of 2243.65 g/mol. Its IUPAC name is (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane.

Molecular Properties

• Compound Name: (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane
• PubChem CID: 160607206
• Molecular Formula: C125H143N21O19
• Molecular Weight: 2243.65 g/mol
• Exact Mass: 2242.09
• IUPAC Name: (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane
• SMILES: C.C(CCC[C@@H]1CO1)CC[C@@H]1CO1.CN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(C[C@H](O)CCCCCC[C@@H]3CO3)c3ncccc23)C1=O.CN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)C[C@H](O)CCCCCC[C@@H](O)Cn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCN(CCO)CCOCCn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)C[C@H](O)CCCCCC[C@@H](O)Cn1cc2c2cccnc21
• InChI: InChI=1S/2C29H31N5O4.C28H30N6O5.C28H29N5O4.C10H18O2.CH4/c1-33-28(36)24(22-14-32-26-20(22)10-6-12-30-26)25(29(33)37)23-16-34(27-21(23)11-7-13-31-27)15-18(35)8-4-2-3-5-9-19-17-38-19;1-32-28(37)24-22-16-33(26-20(22)10-6-12-30-26)14-18(35)8-4-2-3-5-9-19(36)15-34-17-23(25(24)29(32)38)21-11-7-13-31-27(21)34;35-12-7-32-8-13-38-15-10-33-17-21(19-3-1-5-29-25(19)33)23-24(28(37)31-27(23)36)22-18-34(11-16-39-14-9-32)26-20(22)4-2-6-30-26;34-17-7-3-1-2-4-8-18(35)14-33-16-22(20-10-6-12-30-26(20)33)24-23(27(36)31-28(24)37)21-15-32(13-17)25-19(21)9-5-11-29-25;1(3-5-9-7-11-9)2-4-6-10-8-12-10;/h6-7,10-14,16,18-19,35H,2-5,8-9,15,17H2,1H3,(H,30,32);6-7,10-13,16-19,35-36H,2-5,8-9,14-15H2,1H3;1-6,17-18,35H,7-16H2,(H,31,36,37);5-6,9-12,15-18,34-35H,1-4,7-8,13-14H2,(H,31,36,37);9-10H,1-8H2;1H4/t2*18-,19-;;17-,18-;9-,10-;/m11.11./s1
• InChIKey: RFAMLSBACDNWNS-ARESDWHSSA-N
• XLogP: 14.38
• TPSA: 501.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 20
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2243.65
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane?

The IUPAC name of (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane (CID 160607206) is (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane.

What is the SMILES notation for (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane?

The canonical SMILES for (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane is C.C(CCC[C@@H]1CO1)CC[C@@H]1CO1.CN1C(=O)C(c2c[nH]c3ncccc23)=C(c2cn(C[C@H](O)CCCCCC[C@@H]3CO3)c3ncccc23)C1=O.CN1C(=O)C2=C(C1=O)c1cn(c3ncccc13)C[C@H](O)CCCCCC[C@@H](O)Cn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCN(CCO)CCOCCn1cc2c2cccnc21.O=C1NC(=O)C2=C1c1cn(c3ncccc13)C[C@H](O)CCCCCC[C@@H](O)Cn1cc2c2cccnc21.

What is the InChIKey of (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane?

The InChIKey is RFAMLSBACDNWNS-ARESDWHSSA-N. The full InChI is InChI=1S/2C29H31N5O4.C28H30N6O5.C28H29N5O4.C10H18O2.CH4/c1-33-28(36)24(22-14-32-26-20(22)10-6-12-30-26)25(29(33)37)23-16-34(27-21(23)11-7-13-31-27)15-18(35)8-4-2-3-5-9-19-17-38-19;1-32-28(37)24-22-16-33(26-20(22)10-6-12-30-26)14-18(35)8-4-2-3-5-9-19(36)15-34-17-23(25(24)29(32)38)21-11-7-13-31-27(21)34;35-12-7-32-8-13-38-15-10-33-17-21(19-3-1-5-29-25(19)33)23-24(28(37)31-27(23)36)22-18-34(11-16-39-14-9-32)26-20(22)4-2-6-30-26;34-17-7-3-1-2-4-8-18(35)14-33-16-22(20-10-6-12-30-26(20)33)24-23(27(36)31-28(24)37)21-15-32(13-17)25-19(21)9-5-11-29-25;1(3-5-9-7-11-9)2-4-6-10-8-12-10;/h6-7,10-14,16,18-19,35H,2-5,8-9,15,17H2,1H3,(H,30,32);6-7,10-13,16-19,35-36H,2-5,8-9,14-15H2,1H3;1-6,17-18,35H,7-16H2,(H,31,36,37);5-6,9-12,15-18,34-35H,1-4,7-8,13-14H2,(H,31,36,37);9-10H,1-8H2;1H4/t2*18-,19-;;17-,18-;9-,10-;/m11.11./s1.

What are the key properties of (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane?

(16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane has a molecular weight of 2243.65 g/mol, XLogP of 14.38, 20 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (16R,23R)-16,23-dihydroxy-4-methyl-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;(16R,23R)-16,23-dihydroxy-4,12,14,25,27-pentazahexacyclo[23.6.1.17,14.02,6.08,13.026,31]tritriaconta-1(32),2(6),7(33),8(13),9,11,26(31),27,29-nonaene-3,5-dione;20-(2-hydroxyethyl)-17,23-dioxa-4,12,14,20,26,28-hexazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione;3-[1-[(2R)-2-hydroxy-8-[(2R)-oxiran-2-yl]octyl]pyrrolo[2,3-b]pyridin-3-yl]-1-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrole-2,5-dione;methane;(2R)-2-[6-[(2R)-oxiran-2-yl]hexyl]oxirane is sourced from PubChem (CID 160607206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).