(1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione

C36H36N4O7 — CID 162805956

About (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione

(1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione (PubChem CID 162805956) has the molecular formula C36H36N4O7 and a molecular weight of 636.71 g/mol. Its IUPAC name is (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione.

Molecular Properties

• Compound Name: (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione
• PubChem CID: 162805956
• Molecular Formula: C36H36N4O7
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.26
• IUPAC Name: (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2cc(N)nc(-c4ccnc(N)c4)c2)[C@@H]2C=C[C@H](CC2)[C@@H]31
• InChI: InChI=1S/C36H36N4O7/c1-17-12-23(41)30-24(44-17)16-25-31(32(30)42)29-19-5-7-21(8-6-19)36(34(43)45-33(29)35(2,3)46-25)26(47-36)9-4-18-13-22(40-28(38)14-18)20-10-11-39-27(37)15-20/h5,7,10-16,19,21,26,29,33,42H,4,6,8-9H2,1-3H3,(H2,37,39)(H2,38,40)/t19-,21-,26-,29+,33-,36-/m1/s1
• InChIKey: OMGAPVVISXEQPD-SEJRTKPZSA-N
• XLogP: 4.96
• TPSA: 176.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione?

The IUPAC name of (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione (CID 162805956) is (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione.

What is the SMILES notation for (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione?

The canonical SMILES for (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(O[C@@H]2CCc2cc(N)nc(-c4ccnc(N)c4)c2)[C@@H]2C=C[C@H](CC2)[C@@H]31.

What is the InChIKey of (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione?

The InChIKey is OMGAPVVISXEQPD-SEJRTKPZSA-N. The full InChI is InChI=1S/C36H36N4O7/c1-17-12-23(41)30-24(44-17)16-25-31(32(30)42)29-19-5-7-21(8-6-19)36(34(43)45-33(29)35(2,3)46-25)26(47-36)9-4-18-13-22(40-28(38)14-18)20-10-11-39-27(37)15-20/h5,7,10-16,19,21,26,29,33,42H,4,6,8-9H2,1-3H3,(H2,37,39)(H2,38,40)/t19-,21-,26-,29+,33-,36-/m1/s1.

What are the key properties of (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione?

(1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione has a molecular weight of 636.71 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3'R,15R,18R,19S)-3'-[2-[2-amino-6-(2-amino-4-pyridinyl)-4-pyridinyl]ethyl]-4-hydroxy-8,14,14-trimethylspiro[9,13,16-trioxapentacyclo[17.2.2.02,15.03,12.05,10]tricosa-3(12),4,7,10,20-pentaene-18,2'-oxirane]-6,17-dione is sourced from PubChem (CID 162805956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).