(1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C18H23NO4 — CID 5492895

IUPAC(1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIInChI=1S/C18H23NO4/c1-19-8-7-17-10-12(20)5-6-18(17,22)14(19)9-11-3-4-13(23-2)16(21)15(11)17/h3-4,14,21-22H,5-10H2,1-2H3/t14-,17-,18-/m1/s1
InChIKeyMCSOAHVAIJXNDN-ZTFGCOKTSA-N
MW317.38 g/mol
LogP1.38
Rot. Bonds1

About (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 5492895) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID5492895
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIInChI=1S/C18H23NO4/c1-19-8-7-17-10-12(20)5-6-18(17,22)14(19)9-11-3-4-13(23-2)16(21)15(11)17/h3-4,14,21-22H,5-10H2,1-2H3/t14-,17-,18-/m1/s1
InChIKeyMCSOAHVAIJXNDN-ZTFGCOKTSA-N
XLogP1.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-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

Naloxone
CID 5284596
Hydromorphone
CID 5284570
Oxymorphone
CID 5284604
Naltrexone
CID 5360515
Sinomenine
CID 5459308
Hydrocodone
CID 5284569
Oxycodone
CID 5284603
Naloxone Hydrochloride
CID 5464092
Oxycodone Hydrochloride
CID 5462350
Morphinone
CID 5459823
Hydromorphone Hydrochloride
CID 5462347
Naltrexone Hydrochloride
CID 5485201

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 5492895) is (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3.
What is the InChIKey of (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is MCSOAHVAIJXNDN-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H23NO4/c1-19-8-7-17-10-12(20)5-6-18(17,22)14(19)9-11-3-4-13(23-2)16(21)15(11)17/h3-4,14,21-22H,5-10H2,1-2H3/t14-,17-,18-/m1/s1.
What are the key properties of (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 317.38 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-3,10-dihydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 5492895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).