(2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

C46H52N7O7+ — CID 163156495

About (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

(2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (PubChem CID 163156495) has the molecular formula C46H52N7O7+ and a molecular weight of 814.96 g/mol. Its IUPAC name is (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

Molecular Properties

• Compound Name: (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
• PubChem CID: 163156495
• Molecular Formula: C46H52N7O7+
• Molecular Weight: 814.96 g/mol
• Exact Mass: 814.39
• IUPAC Name: (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione
• SMILES: CNC[C@@H]1CC[C@]2(O[C@@H]2CCc2cc(N)nc3c2CCCc2c-3cc(C[NH+]3C=C4N=CC=C4C3)nc2N)C(=O)O[C@@H]2[C@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C
• InChI: InChI=1S/C46H51N7O7/c1-23-14-33(54)39-34(57-23)18-35-38(41(39)55)31-15-24(19-49-4)10-12-46(44(56)58-42(31)45(2,3)59-35)36(60-46)9-8-25-16-37(47)52-40-28(25)6-5-7-29-30(40)17-27(51-43(29)48)21-53-20-26-11-13-50-32(26)22-53/h11,13-14,16-18,22,24,31,36,42,49,55H,5-10,12,15,19-21H2,1-4H3,(H2,47,52)(H2,48,51)/p+1/t24-,31-,36-,42-,46-/m1/s1
• InChIKey: PHMGSNMHVFNXNM-XPDBHMFOSA-O
• XLogP: 4.12
• TPSA: 205.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.96
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The IUPAC name of (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione (CID 163156495) is (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione.

What is the SMILES notation for (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The canonical SMILES for (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is CNC[C@@H]1CC[C@]2(O[C@@H]2CCc2cc(N)nc3c2CCCc2c-3cc(C[NH+]3C=C4N=CC=C4C3)nc2N)C(=O)O[C@@H]2[C@H](C1)c1c(cc3oc(C)cc(=O)c3c1O)OC2(C)C.

What is the InChIKey of (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

The InChIKey is PHMGSNMHVFNXNM-XPDBHMFOSA-O. The full InChI is InChI=1S/C46H51N7O7/c1-23-14-33(54)39-34(57-23)18-35-38(41(39)55)31-15-24(19-49-4)10-12-46(44(56)58-42(31)45(2,3)59-35)36(60-46)9-8-25-16-37(47)52-40-28(25)6-5-7-29-30(40)17-27(51-43(29)48)21-53-20-26-11-13-50-32(26)22-53/h11,13-14,16-18,22,24,31,36,42,49,55H,5-10,12,15,19-21H2,1-4H3,(H2,47,52)(H2,48,51)/p+1/t24-,31-,36-,42-,46-/m1/s1.

What are the key properties of (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

(2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione has a molecular weight of 814.96 g/mol, XLogP of 4.12, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3'R,4R,7R,10R)-3'-[2-[4,12-diamino-14-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethyl-4-(methylaminomethyl)spiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione is sourced from PubChem (CID 163156495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).