(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one

C17H17NO4 — CID 129234813

IUPAC(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H]5N(C)C25C[C@]314
InChIInChI=1S/C17H17NO4/c1-18-14-16(18)7-15-11-8(16)3-4-10(21-2)12(11)22-13(15)9(19)5-6-17(14,15)20/h3-4,13-14,20H,5-7H2,1-2H3/t13-,14+,15-,16?,17+,18?/m0/s1
InChIKeyYZFXKABXVCGRBX-JNTJZFBISA-N
MW299.33 g/mol
LogP0.71
Rot. Bonds1

About (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one

(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one (PubChem CID 129234813) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one.

Molecular Properties

Compound Name(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one
PubChem CID129234813
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H]5N(C)C25C[C@]314
InChIInChI=1S/C17H17NO4/c1-18-14-16(18)7-15-11-8(16)3-4-10(21-2)12(11)22-13(15)9(19)5-6-17(14,15)20/h3-4,13-14,20H,5-7H2,1-2H3/t13-,14+,15-,16?,17+,18?/m0/s1
InChIKeyYZFXKABXVCGRBX-JNTJZFBISA-N
XLogP0.71
TPSA58.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-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

(4R,4aS,7aR,12bS)-4a,13-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 139025660
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4aR,7aS,12bR)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59270417
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5489120
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69301035
(4S,4aR,7aS)-3-benzyl-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538723
(1S,11R,15S)-15-hydroxy-8-methoxy-15-methyl-3-methylimino-10-oxatetracyclo[7.6.1.01,11.05,16]hexadeca-5(16),6,8-trien-12-one
CID 155083905

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one?
The IUPAC name of (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one (CID 129234813) is (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one.
What is the SMILES notation for (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one?
The canonical SMILES for (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one is COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H]5N(C)C25C[C@]314.
What is the InChIKey of (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one?
The InChIKey is YZFXKABXVCGRBX-JNTJZFBISA-N. The full InChI is InChI=1S/C17H17NO4/c1-18-14-16(18)7-15-11-8(16)3-4-10(21-2)12(11)22-13(15)9(19)5-6-17(14,15)20/h3-4,13-14,20H,5-7H2,1-2H3/t13-,14+,15-,16?,17+,18?/m0/s1.
What are the key properties of (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one?
(1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one has a molecular weight of 299.33 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,10R)-6-hydroxy-13-methoxy-4-methyl-11-oxa-4-azahexacyclo[8.7.0.01,6.03,5.03,16.012,17]heptadeca-12,14,16-trien-9-one is sourced from PubChem (CID 129234813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).