(2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione

C33H34N4O7 — CID 162806246

About (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione

(2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione (PubChem CID 162806246) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione.

Molecular Properties

• Compound Name: (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
• PubChem CID: 162806246
• Molecular Formula: C33H34N4O7
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.24
• IUPAC Name: (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2ccnc(N)c2)c1
• InChI: InChI=1S/C33H34N4O7/c1-16-11-21(38)28-22(41-16)15-23-27(29(28)39)19-5-4-9-33(31(40)42-30(19)32(2,3)43-23)24(44-33)7-6-17-12-20(37-26(35)13-17)18-8-10-36-25(34)14-18/h8,10-15,19,24,30,39H,4-7,9H2,1-3H3,(H2,34,36)(H2,35,37)/t19-,24+,30+,33-/m0/s1
• InChIKey: GYWABUVYAVXPET-JYVMGGIUSA-N
• XLogP: 4.55
• TPSA: 176.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
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,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The IUPAC name of (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione (CID 162806246) is (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione.

What is the SMILES notation for (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The canonical SMILES for (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2ccnc(N)c2)c1.

What is the InChIKey of (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The InChIKey is GYWABUVYAVXPET-JYVMGGIUSA-N. The full InChI is InChI=1S/C33H34N4O7/c1-16-11-21(38)28-22(41-16)15-23-27(29(28)39)19-5-4-9-33(31(40)42-30(19)32(2,3)43-23)24(44-33)7-6-17-12-20(37-26(35)13-17)18-8-10-36-25(34)14-18/h8,10-15,19,24,30,39H,4-7,9H2,1-3H3,(H2,34,36)(H2,35,37)/t19-,24+,30+,33-/m0/s1.

What are the key properties of (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

(2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione has a molecular weight of 598.66 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3'R,6S,9R)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione is sourced from PubChem (CID 162806246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).