2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid

C34H35NO7 — CID 146299351

IUPAC2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(CC(=O)Oc3ccc4c(c3O)C35CCN(CC6CC6)C(C4)C3(O)CCC(=O)C5)cccc12
InChIInChI=1S/C34H35NO7/c36-24-11-12-34(41)28-15-23-9-10-27(32(40)31(23)33(34,18-24)13-14-35(28)19-20-7-8-20)42-30(39)17-22-4-2-5-25-21(16-29(37)38)3-1-6-26(22)25/h1-6,9-10,20,28,40-41H,7-8,11-19H2,(H,37,38)
InChIKeyPKIVIDBRJUPPDA-UHFFFAOYSA-N
MW569.65 g/mol
LogP4.08
Rot. Bonds7

About 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid

2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid (PubChem CID 146299351) has the molecular formula C34H35NO7 and a molecular weight of 569.65 g/mol. Its IUPAC name is 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid
PubChem CID146299351
Molecular FormulaC34H35NO7
Molecular Weight569.65 g/mol
Exact Mass569.24
IUPAC Name2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cccc2c(CC(=O)Oc3ccc4c(c3O)C35CCN(CC6CC6)C(C4)C3(O)CCC(=O)C5)cccc12
InChIInChI=1S/C34H35NO7/c36-24-11-12-34(41)28-15-23-9-10-27(32(40)31(23)33(34,18-24)13-14-35(28)19-20-7-8-20)42-30(39)17-22-4-2-5-25-21(16-29(37)38)3-1-6-26(22)25/h1-6,9-10,20,28,40-41H,7-8,11-19H2,(H,37,38)
InChIKeyPKIVIDBRJUPPDA-UHFFFAOYSA-N
XLogP4.08
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]thieno[2,3-b]thiophen-3-yl]acetic acid
CID 146300540
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
(9R,10S)-17-(cyclobutylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carbothioamide
CID 137308081
(1S,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 56846972
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 57088644
(1S,9S,10R)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139351497
[(4R,4aS,7aR)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[6-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]thieno[3,2-b]thiophen-3-yl]acetate
CID 153156685
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropanoate
CID 53477006
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[8-[2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-2-oxoethyl]-3,6-dichloronaphthalen-1-yl]acetate
CID 147440832
(1S,9R,10S,13S)-17-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13-carbaldehyde
CID 177476733

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid (CID 146299351) is 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid is O=C(O)Cc1cccc2c(CC(=O)Oc3ccc4c(c3O)C35CCN(CC6CC6)C(C4)C3(O)CCC(=O)C5)cccc12.
What is the InChIKey of 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid?
The InChIKey is PKIVIDBRJUPPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO7/c36-24-11-12-34(41)28-15-23-9-10-27(32(40)31(23)33(34,18-24)13-14-35(28)19-20-7-8-20)42-30(39)17-22-4-2-5-25-21(16-29(37)38)3-1-6-26(22)25/h1-6,9-10,20,28,40-41H,7-8,11-19H2,(H,37,38).
What are the key properties of 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid?
2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid has a molecular weight of 569.65 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid is sourced from PubChem (CID 146299351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).