(1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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

C43H46N6O7 — CID 163136605

About (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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

(1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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 163136605) has the molecular formula C43H46N6O7 and a molecular weight of 758.88 g/mol. Its IUPAC name is (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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: (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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: 163136605
• Molecular Formula: C43H46N6O7
• Molecular Weight: 758.88 g/mol
• Exact Mass: 758.34
• IUPAC Name: (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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]2CCC2=CC(C4=CC(Cn5cc6cc[nH]c6c5)NC(N)=C4)NC(N)=C2)[C@@H]2C=C[C@@H](CC2)[C@H]31
• InChI: InChI=1S/C43H46N6O7/c1-21-12-30(50)37-31(53-21)17-32-38(39(37)51)36-23-5-7-26(8-6-23)43(41(52)54-40(36)42(2,3)55-32)33(56-43)9-4-22-13-28(48-34(44)14-22)25-15-27(47-35(45)16-25)19-49-18-24-10-11-46-29(24)20-49/h5,7,10-18,20,23,26-28,33,36,40,46-48,51H,4,6,8-9,19,44-45H2,1-3H3/t23-,26+,27?,28?,33+,36+,40+,43-/m0/s1
• InChIKey: IEMPEYBGXCXPBG-KBFOYRAFSA-N
• XLogP: 4.87
• TPSA: 195.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.88
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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 (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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 163136605) is (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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 (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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 (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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]2CCC2=CC(C4=CC(Cn5cc6cc[nH]c6c5)NC(N)=C4)NC(N)=C2)[C@@H]2C=C[C@@H](CC2)[C@H]31.

What is the InChIKey of (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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 IEMPEYBGXCXPBG-KBFOYRAFSA-N. The full InChI is InChI=1S/C43H46N6O7/c1-21-12-30(50)37-31(53-21)17-32-38(39(37)51)36-23-5-7-26(8-6-23)43(41(52)54-40(36)42(2,3)55-32)33(56-43)9-4-22-13-28(48-34(44)14-22)25-15-27(47-35(45)16-25)19-49-18-24-10-11-46-29(24)20-49/h5,7,10-18,20,23,26-28,33,36,40,46-48,51H,4,6,8-9,19,44-45H2,1-3H3/t23-,26+,27?,28?,33+,36+,40+,43-/m0/s1.

What are the key properties of (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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?

(1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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 758.88 g/mol, XLogP of 4.87, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3'R,15R,18S,19S)-3'-[2-[6-amino-2-[6-amino-2-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-1,2-dihydropyridin-4-yl]-1,2-dihydropyridin-4-yl]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 163136605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).