(2R,3'R,6R,9R)-3'-[2-(2-amino-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

C28H30N2O7 — CID 163018784

About (2R,3'R,6R,9R)-3'-[2-(2-amino-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

(2R,3'R,6R,9R)-3'-[2-(2-amino-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 163018784) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2R,3'R,6R,9R)-3'-[2-(2-amino-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: (2R,3'R,6R,9R)-3'-[2-(2-amino-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: 163018784
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: (2R,3'R,6R,9R)-3'-[2-(2-amino-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]2CCc1ccnc(N)c1
• InChI: InChI=1S/C28H30N2O7/c1-14-11-17(31)23-18(34-14)13-19-22(24(23)32)16-5-4-9-28(26(33)35-25(16)27(2,3)36-19)20(37-28)7-6-15-8-10-30-21(29)12-15/h8,10-13,16,20,25,32H,4-7,9H2,1-3H3,(H2,29,30)/t16-,20-,25-,28-/m1/s1
• InChIKey: IVGIVAGZDDUVAX-JXUVZLQTSA-N
• XLogP: 3.90
• TPSA: 137.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,6R,9R)-3'-[2-(2-amino-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 (2R,3'R,6R,9R)-3'-[2-(2-amino-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 163018784) is (2R,3'R,6R,9R)-3'-[2-(2-amino-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 (2R,3'R,6R,9R)-3'-[2-(2-amino-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 (2R,3'R,6R,9R)-3'-[2-(2-amino-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]2CCc1ccnc(N)c1.

What is the InChIKey of (2R,3'R,6R,9R)-3'-[2-(2-amino-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 IVGIVAGZDDUVAX-JXUVZLQTSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-14-11-17(31)23-18(34-14)13-19-22(24(23)32)16-5-4-9-28(26(33)35-25(16)27(2,3)36-19)20(37-28)7-6-15-8-10-30-21(29)12-15/h8,10-13,16,20,25,32H,4-7,9H2,1-3H3,(H2,29,30)/t16-,20-,25-,28-/m1/s1.

What are the key properties of (2R,3'R,6R,9R)-3'-[2-(2-amino-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?

(2R,3'R,6R,9R)-3'-[2-(2-amino-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 506.56 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3'R,6R,9R)-3'-[2-(2-amino-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 163018784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).