(7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate

C26H25NO8 — CID 15932246

IUPAC(7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate
SMILESCOc1cc2c(OC(C)=O)c3nc(C)c4cc(OC)c(OC)cc4c3c(OC(C)=O)c2cc1OC
InChIInChI=1S/C26H25NO8/c1-12-15-8-19(30-4)20(31-5)9-16(15)23-24(27-12)26(35-14(3)29)18-11-22(33-7)21(32-6)10-17(18)25(23)34-13(2)28/h8-11H,1-7H3
InChIKeyHWTLGSLMDZKVSZ-UHFFFAOYSA-N
MW479.49 g/mol
LogP4.73
Rot. Bonds6

About (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate

(7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate (PubChem CID 15932246) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate
PubChem CID15932246
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name(7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate
SMILESCOc1cc2c(OC(C)=O)c3nc(C)c4cc(OC)c(OC)cc4c3c(OC(C)=O)c2cc1OC
InChIInChI=1S/C26H25NO8/c1-12-15-8-19(30-4)20(31-5)9-16(15)23-24(27-12)26(35-14(3)29)18-11-22(33-7)21(32-6)10-17(18)25(23)34-13(2)28/h8-11H,1-7H3
InChIKeyHWTLGSLMDZKVSZ-UHFFFAOYSA-N
XLogP4.73
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-methyl-3-pyridinyl) acetate
CID 139337452
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(3,5-diacetyloxy-6,7-dimethoxyphenanthren-2-yl) acetate
CID 163087748
methyl 1-acetyloxy-4-(4-acetyloxy-2-hydroxy-6,7-dimethoxy-3-methoxycarbonylnaphthalen-1-yl)-3-hydroxy-6,7-dimethoxynaphthalene-2-carboxylate
CID 101251724
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-formyl-3,5-dimethoxy-6-methylphenyl) acetate
CID 131861598
(4-acetyl-3-acetyloxy-5-methoxy-2-methylphenyl) acetate
CID 166890344
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(2-acetyl-5-acetyloxy-4,6,8-trimethoxynaphthalen-1-yl) acetate
CID 11509078
(6-acetyl-5-acetyloxy-4-methoxy-7-methylnaphthalen-2-yl) acetate
CID 10520436
1-[4-(6,7-dimethoxy-1-methylisoquinolin-3-yl)phenyl]ethanone
CID 143741295
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate?
The IUPAC name of (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate (CID 15932246) is (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate.
What is the SMILES notation for (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate?
The canonical SMILES for (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate is COc1cc2c(OC(C)=O)c3nc(C)c4cc(OC)c(OC)cc4c3c(OC(C)=O)c2cc1OC.
What is the InChIKey of (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate?
The InChIKey is HWTLGSLMDZKVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO8/c1-12-15-8-19(30-4)20(31-5)9-16(15)23-24(27-12)26(35-14(3)29)18-11-22(33-7)21(32-6)10-17(18)25(23)34-13(2)28/h8-11H,1-7H3.
What are the key properties of (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate?
(7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate has a molecular weight of 479.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-2,3,9,10-tetramethoxy-5-methylbenzo[b]phenanthridin-12-yl) acetate is sourced from PubChem (CID 15932246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).