(2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

C44H50N6O7 — CID 163176881

About (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione

(2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 163176881) has the molecular formula C44H50N6O7 and a molecular weight of 774.92 g/mol. Its IUPAC name is (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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: (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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: 163176881
• Molecular Formula: C44H50N6O7
• Molecular Weight: 774.92 g/mol
• Exact Mass: 774.37
• IUPAC Name: (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCC1=C2CCCC3=C(N)NC(Cn4cc5cc[nH]c5c4)C=C3C2NC(N)=C1
• InChI: InChI=1S/C44H50N6O7/c1-22-15-31(51)37-32(54-22)18-33-36(39(37)52)28-7-4-5-13-44(42(53)55-40(28)43(2,3)56-33)34(57-44)11-10-23-16-35(45)49-38-26(23)8-6-9-27-29(38)17-25(48-41(27)46)20-50-19-24-12-14-47-30(24)21-50/h12,14-19,21,25,28,34,38,40,47-49,52H,4-11,13,20,45-46H2,1-3H3/t25?,28-,34+,38?,40+,44-/m0/s1
• InChIKey: XPOIBQVEOUWLKF-ATBYSADHSA-N
• XLogP: 5.77
• TPSA: 195.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	774.92
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 163176881) is (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCC1=C2CCCC3=C(N)NC(Cn4cc5cc[nH]c5c4)C=C3C2NC(N)=C1.

What is the InChIKey of (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 XPOIBQVEOUWLKF-ATBYSADHSA-N. The full InChI is InChI=1S/C44H50N6O7/c1-22-15-31(51)37-32(54-22)18-33-36(39(37)52)28-7-4-5-13-44(42(53)55-40(28)43(2,3)56-33)34(57-44)11-10-23-16-35(45)49-38-26(23)8-6-9-27-29(38)17-25(48-41(27)46)20-50-19-24-12-14-47-30(24)21-50/h12,14-19,21,25,28,34,38,40,47-49,52H,4-11,13,20,45-46H2,1-3H3/t25?,28-,34+,38?,40+,44-/m0/s1.

What are the key properties of (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,2'-oxirane]-8,19-dione?

(2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 774.92 g/mol, XLogP of 5.77, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3'R,7S,10R)-3'-[2-[4,12-diamino-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-3,13-diazatricyclo[9.4.0.02,7]pentadeca-1(15),4,6,11-tetraen-6-yl]ethyl]-21-hydroxy-11,11,17-trimethylspiro[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 163176881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).