(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

C19H23NO3 — CID 135144128

IUPAC(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
SMILESCOc1ccc2c3c1C[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C19H23NO3/c1-20-8-7-18-13-10-12-15(23-2)4-3-11(17(12)18)9-16(20)19(18,22)6-5-14(13)21/h3-4,13,16,22H,5-10H2,1-2H3/t13-,16+,18+,19+/m0/s1
InChIKeySGUIZZOJGAHFME-UONJOCPKSA-N
MW313.40 g/mol
LogP1.46
Rot. Bonds1

About (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one

(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one (PubChem CID 135144128) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one.

Molecular Properties

Compound Name(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
PubChem CID135144128
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
SMILESCOc1ccc2c3c1C[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C19H23NO3/c1-20-8-7-18-13-10-12-15(23-2)4-3-11(17(12)18)9-16(20)19(18,22)6-5-14(13)21/h3-4,13,16,22H,5-10H2,1-2H3/t13-,16+,18+,19+/m0/s1
InChIKeySGUIZZOJGAHFME-UONJOCPKSA-N
XLogP1.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(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,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;3-aminopropanoic acid
CID 161198004
(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;hexanoic acid
CID 174859174
(4R,4aS,12bS)-7a-deuterio-4a-hydroxy-3-methyl-9-(trideuteriomethoxy)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59667056
(4R,4aS,12bS)-6,6,7a-trideuterio-4a-hydroxy-9-methoxy-3-methyl-2,4,5,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666388
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propanoic acid
CID 121338075

Frequently Asked Questions

What is the IUPAC name of (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The IUPAC name of (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one (CID 135144128) is (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one.
What is the SMILES notation for (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The canonical SMILES for (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one is COc1ccc2c3c1C[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
The InChIKey is SGUIZZOJGAHFME-UONJOCPKSA-N. The full InChI is InChI=1S/C19H23NO3/c1-20-8-7-18-13-10-12-15(23-2)4-3-11(17(12)18)9-16(20)19(18,22)6-5-14(13)21/h3-4,13,16,22H,5-10H2,1-2H3/t13-,16+,18+,19+/m0/s1.
What are the key properties of (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one?
(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one has a molecular weight of 313.40 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one is sourced from PubChem (CID 135144128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).