(1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one

C17H17NO3 — CID 59537242

IUPAC(1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one
SMILESCN1[C@H]2[C@@H]3CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]43C[C@]21C6
InChIInChI=1S/C17H17NO3/c1-18-14-9-3-5-11(20)15-17(9)7-16(14,18)6-8-2-4-10(19)13(21-15)12(8)17/h2,4,9,14-15,19H,3,5-7H2,1H3/t9-,14-,15-,16+,17-,18?/m0/s1
InChIKeyZYBIZNAMMGCVKN-YVMYKMNYSA-N
MW283.33 g/mol
LogP1.38
Rot. Bonds

About (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one

(1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one (PubChem CID 59537242) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one.

Molecular Properties

Compound Name(1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one
PubChem CID59537242
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one
SMILESCN1[C@H]2[C@@H]3CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]43C[C@]21C6
InChIInChI=1S/C17H17NO3/c1-18-14-9-3-5-11(20)15-17(9)7-16(14,18)6-8-2-4-10(19)13(21-15)12(8)17/h2,4,9,14-15,19H,3,5-7H2,1H3/t9-,14-,15-,16+,17-,18?/m0/s1
InChIKeyZYBIZNAMMGCVKN-YVMYKMNYSA-N
XLogP1.38
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one 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

9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;propane-1,2-diol
CID 158618796
(4R,7aR,12bS)-9-hydroxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59808648
3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 73334899
3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 75054756
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
CID 67938387
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54028143

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one?
The IUPAC name of (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one (CID 59537242) is (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one.
What is the SMILES notation for (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one?
The canonical SMILES for (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one is CN1[C@H]2[C@@H]3CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]43C[C@]21C6.
What is the InChIKey of (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one?
The InChIKey is ZYBIZNAMMGCVKN-YVMYKMNYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18-14-9-3-5-11(20)15-17(9)7-16(14,18)6-8-2-4-10(19)13(21-15)12(8)17/h2,4,9,14-15,19H,3,5-7H2,1H3/t9-,14-,15-,16+,17-,18?/m0/s1.
What are the key properties of (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one?
(1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one has a molecular weight of 283.33 g/mol, XLogP of 1.38, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one is sourced from PubChem (CID 59537242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).