(2S,3'R,7S,10R)-3'-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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

C34H40N4O7 — CID 163177391

About (2S,3'R,7S,10R)-3'-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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 163177391) has the molecular formula C34H40N4O7 and a molecular weight of 616.72 g/mol. Its IUPAC name is (2S,3'R,7S,10R)-3'-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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: 163177391
• Molecular Formula: C34H40N4O7
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.29
• IUPAC Name: (2S,3'R,7S,10R)-3'-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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=CC(C2=CCNC(N)=C2)NC(N)=C1
• InChI: InChI=1S/C34H40N4O7/c1-17-12-22(39)29-23(42-17)16-24-28(30(29)40)20-6-4-5-10-34(32(41)43-31(20)33(2,3)44-24)25(45-34)8-7-18-13-21(38-27(36)14-18)19-9-11-37-26(35)15-19/h9,12-16,20-21,25,31,37-38,40H,4-8,10-11,35-36H2,1-3H3/t20-,21?,25+,31+,34-/m0/s1
• InChIKey: XUQGXVYDMCJQPK-GSPRAXGESA-N
• XLogP: 3.49
• TPSA: 174.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	3.49
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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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 163177391) is (2S,3'R,7S,10R)-3'-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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=CC(C2=CCNC(N)=C2)NC(N)=C1.

What is the InChIKey of (2S,3'R,7S,10R)-3'-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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 XUQGXVYDMCJQPK-GSPRAXGESA-N. The full InChI is InChI=1S/C34H40N4O7/c1-17-12-22(39)29-23(42-17)16-24-28(30(29)40)20-6-4-5-10-34(32(41)43-31(20)33(2,3)44-24)25(45-34)8-7-18-13-21(38-27(36)14-18)19-9-11-37-26(35)15-19/h9,12-16,20-21,25,31,37-38,40H,4-8,10-11,35-36H2,1-3H3/t20-,21?,25+,31+,34-/m0/s1.

What are the key properties of (2S,3'R,7S,10R)-3'-[2-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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 616.72 g/mol, XLogP of 3.49, 4 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-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-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 163177391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).