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

C38H46N4O7 — CID 163158954

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

(2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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 163158954) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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: (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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: 163158954
• Molecular Formula: C38H46N4O7
• Molecular Weight: 670.81 g/mol
• Exact Mass: 670.34
• IUPAC Name: (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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]2CC1(C2=CC(C3=CCNC(N)=C3)NC(N)=C2)CCCC1
• InChI: InChI=1S/C38H46N4O7/c1-20-14-25(43)32-26(46-20)18-27-31(33(32)44)23-8-4-5-12-38(35(45)47-34(23)36(2,3)48-27)28(49-38)19-37(10-6-7-11-37)22-16-24(42-30(40)17-22)21-9-13-41-29(39)15-21/h9,14-18,23-24,28,34,41-42,44H,4-8,10-13,19,39-40H2,1-3H3/t23-,24?,28-,34-,38+/m1/s1
• InChIKey: QGNIMNKQXYKAOR-ZYIXYTAUSA-N
• XLogP: 4.66
• TPSA: 174.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.81
LogP ≤ 5	4.66
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 (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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 (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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 163158954) is (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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 (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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 (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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]2CC1(C2=CC(C3=CCNC(N)=C3)NC(N)=C2)CCCC1.

What is the InChIKey of (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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 QGNIMNKQXYKAOR-ZYIXYTAUSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-20-14-25(43)32-26(46-20)18-27-31(33(32)44)23-8-4-5-12-38(35(45)47-34(23)36(2,3)48-27)28(49-38)19-37(10-6-7-11-37)22-16-24(42-30(40)17-22)21-9-13-41-29(39)15-21/h9,14-18,23-24,28,34,41-42,44H,4-8,10-13,19,39-40H2,1-3H3/t23-,24?,28-,34-,38+/m1/s1.

What are the key properties of (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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?

(2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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 670.81 g/mol, XLogP of 4.66, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3'R,7S,10R)-3'-[[1-[6-amino-2-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydropyridin-4-yl]cyclopentyl]methyl]-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 163158954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).