(1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one

C18H21NO5 — CID 154963124

IUPAC(1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one
SMILESCOc1ccc(C)c2c1OC1C(=O)CC(O)[C@@]3(O)[C@H]4C(C[C@]213)N4C
InChIInChI=1S/C18H21NO5/c1-8-4-5-11(23-3)14-13(8)17-7-9-15(19(9)2)18(17,22)12(21)6-10(20)16(17)24-14/h4-5,9,12,15-16,21-22H,6-7H2,1-3H3/t9?,12?,15-,16?,17+,18-,19?/m1/s1
InChIKeyZGKFMZPGOMISHJ-WILWTKHXSA-N
MW331.37 g/mol
LogP0.15
Rot. Bonds1

About (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one

(1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one (PubChem CID 154963124) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one.

Molecular Properties

Compound Name(1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one
PubChem CID154963124
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one
SMILESCOc1ccc(C)c2c1OC1C(=O)CC(O)[C@@]3(O)[C@H]4C(C[C@]213)N4C
InChIInChI=1S/C18H21NO5/c1-8-4-5-11(23-3)14-13(8)17-7-9-15(19(9)2)18(17,22)12(21)6-10(20)16(17)24-14/h4-5,9,12,15-16,21-22H,6-7H2,1-3H3/t9?,12?,15-,16?,17+,18-,19?/m1/s1
InChIKeyZGKFMZPGOMISHJ-WILWTKHXSA-N
XLogP0.15
TPSA79.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one with MolForge

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Related Compounds

(4aS,5R,7aR,12bS)-4a,5-dihydroxy-9-methoxy-1,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118148880
(4R,7aR)-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a-hydroxy-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,7aR)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 162137280
(4R,4aS,7aR,12bS)-4a,5-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a,11-dihydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 160804418
(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,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)-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;methanol
CID 160623586
(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
CID 129141483
(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,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-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5489120

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one?
The IUPAC name of (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one (CID 154963124) is (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one.
What is the SMILES notation for (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one?
The canonical SMILES for (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one is COc1ccc(C)c2c1OC1C(=O)CC(O)[C@@]3(O)[C@H]4C(C[C@]213)N4C.
What is the InChIKey of (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one?
The InChIKey is ZGKFMZPGOMISHJ-WILWTKHXSA-N. The full InChI is InChI=1S/C18H21NO5/c1-8-4-5-11(23-3)14-13(8)17-7-9-15(19(9)2)18(17,22)12(21)6-10(20)16(17)24-14/h4-5,9,12,15-16,21-22H,6-7H2,1-3H3/t9?,12?,15-,16?,17+,18-,19?/m1/s1.
What are the key properties of (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one?
(1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one has a molecular weight of 331.37 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6,7-dihydroxy-13-methoxy-4,16-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,5.012,17]heptadeca-12,14,16-trien-9-one is sourced from PubChem (CID 154963124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).