9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione

C83H94N28O10 — CID 158937779

About 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione

9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione (PubChem CID 158937779) has the molecular formula C83H94N28O10 and a molecular weight of 1643.85 g/mol. Its IUPAC name is 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione.

Molecular Properties

• Compound Name: 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione
• PubChem CID: 158937779
• Molecular Formula: C83H94N28O10
• Molecular Weight: 1643.85 g/mol
• Exact Mass: 1642.77
• IUPAC Name: 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione
• SMILES: Cn1cc2c(n1)C(=O)NCC/C=C/CCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCC(O)C(O)CCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCC/C=C\Cn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2
• InChI: InChI=1S/C21H25N7O4.C21H25N7O2.C21H23N7O2.C20H21N7O2/c1-27-12-16-19(26-27)21(32)22-8-7-18(30)17(29)6-3-9-28-11-13(10-23-28)14-4-2-5-15(24-14)20(31)25-16;2*1-27-14-18-19(26-27)21(30)22-10-5-3-2-4-6-11-28-13-15(12-23-28)16-8-7-9-17(24-16)20(29)25-18;1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17/h2,4-5,10-12,17-18,29-30H,3,6-9H2,1H3,(H,22,32)(H,25,31);7-9,12-14H,2-6,10-11H2,1H3,(H,22,30)(H,25,29);2-3,7-9,12-14H,4-6,10-11H2,1H3,(H,22,30)(H,25,29);3,5-8,11-13H,2,4,9-10H2,1H3,(H,21,29)(H,24,28)/b;;3-2+;5-3-
• InChIKey: JJWDAQACVSWCDH-YFTQEMKOSA-N
• XLogP: 7.60
• TPSA: 467.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.85
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione?

The IUPAC name of 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione (CID 158937779) is 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione.

What is the SMILES notation for 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione?

The canonical SMILES for 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione is Cn1cc2c(n1)C(=O)NCC/C=C/CCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCC(O)C(O)CCCn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCC/C=C\Cn1cc(cn1)-c1cccc(n1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCCCCCCn1cc(cn1)-c1cccc(n1)C(=O)N2.

What is the InChIKey of 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione?

The InChIKey is JJWDAQACVSWCDH-YFTQEMKOSA-N. The full InChI is InChI=1S/C21H25N7O4.C21H25N7O2.C21H23N7O2.C20H21N7O2/c1-27-12-16-19(26-27)21(32)22-8-7-18(30)17(29)6-3-9-28-11-13(10-23-28)14-4-2-5-15(24-14)20(31)25-16;2*1-27-14-18-19(26-27)21(30)22-10-5-3-2-4-6-11-28-13-15(12-23-28)16-8-7-9-17(24-16)20(29)25-18;1-26-13-17-18(25-26)20(29)21-9-4-2-3-5-10-27-12-14(11-22-27)15-7-6-8-16(23-15)19(28)24-17/h2,4-5,10-12,17-18,29-30H,3,6-9H2,1H3,(H,22,32)(H,25,31);7-9,12-14H,2-6,10-11H2,1H3,(H,22,30)(H,25,29);2-3,7-9,12-14H,4-6,10-11H2,1H3,(H,22,30)(H,25,29);3,5-8,11-13H,2,4,9-10H2,1H3,(H,21,29)(H,24,28)/b;;3-2+;5-3-.

What are the key properties of 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione?

9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione has a molecular weight of 1643.85 g/mol, XLogP of 7.60, 0 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-dihydroxy-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-14,21-dione;(9E)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione;(7Z)-16-methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,7,14,17,21,23-octaene-13,20-dione is sourced from PubChem (CID 158937779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).