(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate

C20H24N2O5 — CID 4675360

IUPAC(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate
SMILESCOc1ccc2c(c1O)C13CCN(C)C(C2)C12CC2C(=NO)C3OC(C)=O
InChIInChI=1S/C20H24N2O5/c1-10(23)27-18-16(21-25)12-9-20(12)14-8-11-4-5-13(26-3)17(24)15(11)19(18,20)6-7-22(14)2/h4-5,12,14,18,24-25H,6-9H2,1-3H3
InChIKeyPOSWXQPZRSABAL-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.68
Rot. Bonds2

About (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate

(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate (PubChem CID 4675360) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate.

Molecular Properties

Compound Name(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate
PubChem CID4675360
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate
SMILESCOc1ccc2c(c1O)C13CCN(C)C(C2)C12CC2C(=NO)C3OC(C)=O
InChIInChI=1S/C20H24N2O5/c1-10(23)27-18-16(21-25)12-9-20(12)14-8-11-4-5-13(26-3)17(24)15(11)19(18,20)6-7-22(14)2/h4-5,12,14,18,24-25H,6-9H2,1-3H3
InChIKeyPOSWXQPZRSABAL-UHFFFAOYSA-N
XLogP1.68
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,9R,12S,13S)-12-acetyloxy-3-hydroxy-4,11-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-yl] acetate
CID 21456708
1-(3-hydroxy-4-methoxy-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl)butane-2,3-dione
CID 123191192
[(1S,9S,10R)-3,13-dihydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-10-yl] benzoate
CID 46178471
(1R,9R)-3-hydroxy-4,10-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88766537
(1S,10S)-3-hydroxy-4-methoxy-17-methyl-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 22489683
(1S,9R,10S,12S,14S)-13-(2-hydroxypentan-2-yl)-4,14-dimethoxy-18-methyl-18-azaheptacyclo[7.6.3.110,13.01,10.02,7.012,14.012,15]nonadeca-2(7),3,5-trien-3-ol
CID 121300761
1-[(1S,9R,10S,12S,13R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-yl]butan-1-one
CID 88562371
(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 135144128
(1R,9R)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
CID 22296120
(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
1-[(2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 129023747
1-[(1S,2S,6R,14S,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 98475102

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate?
The IUPAC name of (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate (CID 4675360) is (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate.
What is the SMILES notation for (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate?
The canonical SMILES for (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate is COc1ccc2c(c1O)C13CCN(C)C(C2)C12CC2C(=NO)C3OC(C)=O.
What is the InChIKey of (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate?
The InChIKey is POSWXQPZRSABAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-10(23)27-18-16(21-25)12-9-20(12)14-8-11-4-5-13(26-3)17(24)15(11)19(18,20)6-7-22(14)2/h4-5,12,14,18,24-25H,6-9H2,1-3H3.
What are the key properties of (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate?
(3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate has a molecular weight of 372.42 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-13-hydroxyimino-4-methoxy-17-methyl-17-azapentacyclo[7.5.3.01,10.02,7.010,12]heptadeca-2(7),3,5-trien-14-yl) acetate is sourced from PubChem (CID 4675360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).