(2S,3'R,7S,10R)-3'-[2-(4,12-diamino-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

C37H44N4O7 — CID 163162347

About (2S,3'R,7S,10R)-3'-[2-(4,12-diamino-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-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 163162347) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is (2S,3'R,7S,10R)-3'-[2-(4,12-diamino-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-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: 163162347
• Molecular Formula: C37H44N4O7
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.32
• IUPAC Name: (2S,3'R,7S,10R)-3'-[2-(4,12-diamino-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)NCC=C3C2NC(N)=C1
• InChI: InChI=1S/C37H44N4O7/c1-18-15-24(42)30-25(45-18)17-26-29(32(30)43)23-7-4-5-13-37(35(44)46-33(23)36(2,3)47-26)27(48-37)11-10-19-16-28(38)41-31-20(19)8-6-9-22-21(31)12-14-40-34(22)39/h12,15-17,23,27,31,33,40-41,43H,4-11,13-14,38-39H2,1-3H3/t23-,27+,31?,33+,37-/m0/s1
• InChIKey: RKZQCCFAUPLADX-IDLWDXQJSA-N
• XLogP: 4.42
• TPSA: 174.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-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-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 163162347) is (2S,3'R,7S,10R)-3'-[2-(4,12-diamino-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-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-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)NCC=C3C2NC(N)=C1.

What is the InChIKey of (2S,3'R,7S,10R)-3'-[2-(4,12-diamino-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 RKZQCCFAUPLADX-IDLWDXQJSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-18-15-24(42)30-25(45-18)17-26-29(32(30)43)23-7-4-5-13-37(35(44)46-33(23)36(2,3)47-26)27(48-37)11-10-19-16-28(38)41-31-20(19)8-6-9-22-21(31)12-14-40-34(22)39/h12,15-17,23,27,31,33,40-41,43H,4-11,13-14,38-39H2,1-3H3/t23-,27+,31?,33+,37-/m0/s1.

What are the key properties of (2S,3'R,7S,10R)-3'-[2-(4,12-diamino-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-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 656.78 g/mol, XLogP of 4.42, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3'R,7S,10R)-3'-[2-(4,12-diamino-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 163162347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).