(2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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

C41H42N6O8 — CID 163125262

About (2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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 163125262) has the molecular formula C41H42N6O8 and a molecular weight of 746.82 g/mol. Its IUPAC name is (2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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: 163125262
• Molecular Formula: C41H42N6O8
• Molecular Weight: 746.82 g/mol
• Exact Mass: 746.31
• IUPAC Name: (2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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(C[C@H](O)CC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(CN3C=C4N=CC=C4C3)c2)c1
• InChI: InChI=1S/C41H42N6O8/c1-20-10-29(49)36-30(52-20)15-31-35(37(36)50)26-6-5-25(48)16-41(39(51)53-38(26)40(2,3)54-31)32(55-41)7-4-21-11-27(46-33(42)12-21)23-13-24(45-34(43)14-23)18-47-17-22-8-9-44-28(22)19-47/h8-15,19,25-26,32,38,48,50H,4-7,16-18H2,1-3H3,(H2,42,46)(H2,43,45)/t25-,26+,32-,38-,41+/m1/s1
• InChIKey: DAXVYCOOVFPCIF-GMSXNOBRSA-N
• XLogP: 4.58
• TPSA: 212.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.82
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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 163125262) is (2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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(C[C@H](O)CC[C@@H]31)O[C@@H]2CCc1cc(N)nc(-c2cc(N)nc(CN3C=C4N=CC=C4C3)c2)c1.

What is the InChIKey of (2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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 DAXVYCOOVFPCIF-GMSXNOBRSA-N. The full InChI is InChI=1S/C41H42N6O8/c1-20-10-29(49)36-30(52-20)15-31-35(37(36)50)26-6-5-25(48)16-41(39(51)53-38(26)40(2,3)54-31)32(55-41)7-4-21-11-27(46-33(42)12-21)23-13-24(45-34(43)14-23)18-47-17-22-8-9-44-28(22)19-47/h8-15,19,25-26,32,38,48,50H,4-7,16-18H2,1-3H3,(H2,42,46)(H2,43,45)/t25-,26+,32-,38-,41+/m1/s1.

What are the key properties of (2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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 746.82 g/mol, XLogP of 4.58, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3'R,5R,7S,10R)-3'-[2-[2-amino-6-[2-amino-6-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4-pyridinyl]-4-pyridinyl]ethyl]-5,21-dihydroxy-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 163125262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).