(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol

C17H19NO3 — CID 163871090

IUPAC(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol
SMILESC[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@]23CC5N1C
InChIInChI=1S/C17H19NO3/c1-8-10-4-6-13(20)16-17(10)7-11(18(8)2)9-3-5-12(19)15(21-16)14(9)17/h3-6,8,10-11,13,16,19-20H,7H2,1-2H3/t8-,10+,11?,13+,16+,17+/m1/s1
InChIKeyPKVYTSJIJSDBSK-AANUXADESA-N
MW285.34 g/mol
LogP1.72
Rot. Bonds

About (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol

(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol (PubChem CID 163871090) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol.

Molecular Properties

Compound Name(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol
PubChem CID163871090
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol
SMILESC[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@]23CC5N1C
InChIInChI=1S/C17H19NO3/c1-8-10-4-6-13(20)16-17(10)7-11(18(8)2)9-3-5-12(19)15(21-16)14(9)17/h3-6,8,10-11,13,16,19-20H,7H2,1-2H3/t8-,10+,11?,13+,16+,17+/m1/s1
InChIKeyPKVYTSJIJSDBSK-AANUXADESA-N
XLogP1.72
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3S,4R,6S,7R,10S,11R)-10-hydroxy-5-methyl-12-oxa-5-azahexacyclo[9.7.0.01,7.03,17.04,6.013,18]octadeca-8,13,15,17-tetraen-14-yl] acetate
CID 58259517
(4S,4aR,7S,7aS,12bR)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one
CID 124936719
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-3-[(2S)-butan-2-yl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 90679041
(4S,4aS,7R,7aS,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 168801178
(1S,4R,12R,13S)-11-oxapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9,14-tetraene-9,13-diol
CID 142881385
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-hydroxypropanoic acid
CID 25032502
(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 71750836
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol?
The IUPAC name of (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol (CID 163871090) is (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol.
What is the SMILES notation for (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol?
The canonical SMILES for (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol is C[C@@H]1[C@@H]2C=C[C@H](O)[C@@H]3Oc4c(O)ccc5c4[C@]23CC5N1C.
What is the InChIKey of (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol?
The InChIKey is PKVYTSJIJSDBSK-AANUXADESA-N. The full InChI is InChI=1S/C17H19NO3/c1-8-10-4-6-13(20)16-17(10)7-11(18(8)2)9-3-5-12(19)15(21-16)14(9)17/h3-6,8,10-11,13,16,19-20H,7H2,1-2H3/t8-,10+,11?,13+,16+,17+/m1/s1.
What are the key properties of (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol?
(1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol has a molecular weight of 285.34 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,9S,10R)-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-7,12,14,16-tetraene-9,13-diol is sourced from PubChem (CID 163871090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).