(12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

C19H23NO2 — CID 164904845

IUPAC(12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCC1CC2CC3c4oc5ccc(O)cc5c4C[C@H](C)N(C2)C13
InChIInChI=1S/C19H23NO2/c1-10-5-12-7-16-18(10)20(9-12)11(2)6-15-14-8-13(21)3-4-17(14)22-19(15)16/h3-4,8,10-12,16,18,21H,5-7,9H2,1-2H3/t10?,11-,12?,16?,18?/m0/s1
InChIKeyNPBORGLDIAFCEH-SYVWCIQTSA-N
MW297.40 g/mol
LogP3.90
Rot. Bonds

About (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

(12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (PubChem CID 164904845) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.

Molecular Properties

Compound Name(12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
PubChem CID164904845
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
SMILESCC1CC2CC3c4oc5ccc(O)cc5c4C[C@H](C)N(C2)C13
InChIInChI=1S/C19H23NO2/c1-10-5-12-7-16-18(10)20(9-12)11(2)6-15-14-8-13(21)3-4-17(14)22-19(15)16/h3-4,8,10-12,16,18,21H,5-7,9H2,1-2H3/t10?,11-,12?,16?,18?/m0/s1
InChIKeyNPBORGLDIAFCEH-SYVWCIQTSA-N
XLogP3.90
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol with MolForge

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Related Compounds

(1R,12S,15S,17S)-12-methyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 171470275
12,17-dimethyl-3-oxa-13-azatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-7-ol
CID 177141992
12-ethyl-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 176797404
(1R,15S)-17-propyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 171470294
(1R,15S,17S)-3-oxa-13-azapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 172506149
15-methyl-17-propan-2-yl-12-propyl-3-oxa-13-azatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-7-ol
CID 164904844
3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 121371791
ethane;15-methyl-17-propan-2-yl-12-propyl-3-oxa-13-azatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-7-ol
CID 164904843
9-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b][1]benzofuran-2-ol
CID 170405732
(1R,11R,12R,15R)-12-methyl-3,13-diazapentacyclo[13.2.1.02,10.04,9.013,17]octadeca-2(10),4(9),5,7-tetraene-7,11-diol
CID 176797412
(1R,15R,17S,18S)-17-ethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene
CID 122225312
7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
CID 141497225

Frequently Asked Questions

What is the IUPAC name of (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The IUPAC name of (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (CID 164904845) is (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol.
What is the SMILES notation for (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The canonical SMILES for (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is CC1CC2CC3c4oc5ccc(O)cc5c4C[C@H](C)N(C2)C13.
What is the InChIKey of (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
The InChIKey is NPBORGLDIAFCEH-SYVWCIQTSA-N. The full InChI is InChI=1S/C19H23NO2/c1-10-5-12-7-16-18(10)20(9-12)11(2)6-15-14-8-13(21)3-4-17(14)22-19(15)16/h3-4,8,10-12,16,18,21H,5-7,9H2,1-2H3/t10?,11-,12?,16?,18?/m0/s1.
What are the key properties of (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol?
(12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol has a molecular weight of 297.40 g/mol, XLogP of 3.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-12,17-dimethyl-3-oxa-13-azapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is sourced from PubChem (CID 164904845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).