methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate

C24H17NO7 — CID 97487873

IUPACmethyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate
SMILESCOC(=O)C[C@H]1c2cccnc2Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21
InChIInChI=1S/C24H17NO7/c1-30-17(27)10-14-13-8-5-9-25-24(13)32-23-18(14)22-19(20(28)21(23)29)15(26)11-16(31-22)12-6-3-2-4-7-12/h2-9,11,14,28-29H,10H2,1H3/t14-/m0/s1
InChIKeyYRYFETJUZSNNOB-AWEZNQCLSA-N
MW431.40 g/mol
LogP4.07
Rot. Bonds3

About methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate

methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate (PubChem CID 97487873) has the molecular formula C24H17NO7 and a molecular weight of 431.40 g/mol. Its IUPAC name is methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate
PubChem CID97487873
Molecular FormulaC24H17NO7
Molecular Weight431.40 g/mol
Exact Mass431.10
IUPAC Namemethyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate
SMILESCOC(=O)C[C@H]1c2cccnc2Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21
InChIInChI=1S/C24H17NO7/c1-30-17(27)10-14-13-8-5-9-25-24(13)32-23-18(14)22-19(20(28)21(23)29)15(26)11-16(31-22)12-6-3-2-4-7-12/h2-9,11,14,28-29H,10H2,1H3/t14-/m0/s1
InChIKeyYRYFETJUZSNNOB-AWEZNQCLSA-N
XLogP4.07
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate with MolForge

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Related Compounds

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(10S)-5,6-dihydroxy-2-phenyl-10-quinolin-8-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
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(10S)-5,6-dihydroxy-2-phenyl-10-pyridin-4-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
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5,6-dihydroxy-2-phenyl-10-quinoxalin-5-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71826018
(10R)-5,6-dihydroxy-10-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 98885051
5,6-dihydroxy-10-(4-methoxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
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CID 97488872
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CID 97488572
5,6-dihydroxy-10-(4-hydroxy-3-methoxyphenyl)-2-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827308
methyl (3R)-3-(2-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488889
methyl 3-(4-prop-2-ynoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate?
The IUPAC name of methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate (CID 97487873) is methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate.
What is the SMILES notation for methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate?
The canonical SMILES for methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate is COC(=O)C[C@H]1c2cccnc2Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c21.
What is the InChIKey of methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate?
The InChIKey is YRYFETJUZSNNOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H17NO7/c1-30-17(27)10-14-13-8-5-9-25-24(13)32-23-18(14)22-19(20(28)21(23)29)15(26)11-16(31-22)12-6-3-2-4-7-12/h2-9,11,14,28-29H,10H2,1H3/t14-/m0/s1.
What are the key properties of methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate?
methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate has a molecular weight of 431.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(18R)-8,9-dihydroxy-6-oxo-4-phenyl-3,11-dioxa-13-azatetracyclo[8.8.0.02,7.012,17]octadeca-1,4,7,9,12(17),13,15-heptaen-18-yl]acetate is sourced from PubChem (CID 97487873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).