8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione

C28H38N2O7 — CID 162908060

IUPAC8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
SMILESCOc1cc2cc(c1)N(C)C(=O)CC(O)C(C)=CC(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
InChIInChI=1S/C28H38N2O7/c1-17-8-7-9-25(36-6)28(34)16-24(37-27(33)29-28)19(3)11-18(2)23(31)15-26(32)30(4)21-12-20(10-17)13-22(14-21)35-5/h7-9,11-14,19,23-25,31,34H,10,15-16H2,1-6H3,(H,29,33)
InChIKeyQMNKTIXVKLDROC-UHFFFAOYSA-N
MW514.62 g/mol
LogP3.25
Rot. Bonds2

About 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione

8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione (PubChem CID 162908060) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione.

Molecular Properties

Compound Name8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
PubChem CID162908060
Molecular FormulaC28H38N2O7
Molecular Weight514.62 g/mol
Exact Mass514.27
IUPAC Name8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
SMILESCOc1cc2cc(c1)N(C)C(=O)CC(O)C(C)=CC(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
InChIInChI=1S/C28H38N2O7/c1-17-8-7-9-25(36-6)28(34)16-24(37-27(33)29-28)19(3)11-18(2)23(31)15-26(32)30(4)21-12-20(10-17)13-22(14-21)35-5/h7-9,11-14,19,23-25,31,34H,10,15-16H2,1-6H3,(H,29,33)
InChIKeyQMNKTIXVKLDROC-UHFFFAOYSA-N
XLogP3.25
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione with MolForge

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Related Compounds

(3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
CID 5373233
(3E,5E,14E)-21-chloro-16-hydroxy-7,8,22-trimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
CID 24883885
(16E,18E)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 5358230
3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
CID 157167037
21-chloro-8-hydroxy-7,22-dimethoxy-3,13,15-trimethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,16,20,22-heptaene-10,18-dione
CID 3627091
(1S,2R,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-20-methoxy-2,5,9,12,16-pentamethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 90164486
[(1S,2R,3S,5S,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] acetate
CID 131881312
(1S,2S,3S,6S,7S,17E,19E,21R,22S)-6-amino-12-chloro-7,22-dihydroxy-13,21-dimethoxy-2,10,17-trimethyl-25-oxa-10,23-diazatetracyclo[20.3.1.111,15.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
CID 167077366
[(2R,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-[acetyl(methyl)amino]butanoate
CID 58664950
[(1S,2R,3S,5S,16E,18E,20R)-11,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 2-methylpropanoate
CID 89145590
(2S,3R,6R,17E,19E,21R,22S)-22-hydroxy-13,21-dimethoxy-2,6,10,12,17-pentamethyl-25-oxa-10,23-diazapentacyclo[20.3.1.111,15.03,5.03,6]heptacosa-11,13,15(27),17,19-pentaene-9,24-dione
CID 145202521
(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2-methylpropan-2-yl)oxy]-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione
CID 89115833

Frequently Asked Questions

What is the IUPAC name of 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?
The IUPAC name of 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione (CID 162908060) is 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione.
What is the SMILES notation for 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?
The canonical SMILES for 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione is COc1cc2cc(c1)N(C)C(=O)CC(O)C(C)=CC(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2.
What is the InChIKey of 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?
The InChIKey is QMNKTIXVKLDROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-17-8-7-9-25(36-6)28(34)16-24(37-27(33)29-28)19(3)11-18(2)23(31)15-26(32)30(4)21-12-20(10-17)13-22(14-21)35-5/h7-9,11-14,19,23-25,31,34H,10,15-16H2,1-6H3,(H,29,33).
What are the key properties of 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?
8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione has a molecular weight of 514.62 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione is sourced from PubChem (CID 162908060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).