Acetorphine

C27H35NO5 — CID 20055090

IUPAC[(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate
SMILESCCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O
InChIInChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1
InChIKeyLFYBMMHFJIAKFE-PMEKXCSPSA-N
MW453.60 g/mol
LogP3.20
Rot. Bonds6

About Acetorphine

Acetorphine (PubChem CID 20055090) has the molecular formula C27H35NO5 and a molecular weight of 453.60 g/mol. Its IUPAC name is [(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate.

Molecular Properties

Compound NameAcetorphine
PubChem CID20055090
Molecular FormulaC27H35NO5
Molecular Weight453.60 g/mol
Exact Mass453.25
IUPAC Name[(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate
SMILESCCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O
InChIInChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1
InChIKeyLFYBMMHFJIAKFE-PMEKXCSPSA-N
XLogP3.20
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity877

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Morphine
CID 5288826
Codeine
CID 5284371
Etorphine
CID 644209
Hydromorphone
CID 5284570
Nalmefene
CID 5284594
Oxymorphone
CID 5284604
Buprenorphine
CID 644073
Hydrocodone
CID 5284569
Oxycodone
CID 5284603
Oripavine
CID 5462306
Nalorphine
CID 5284595
Nalbuphine
CID 5311304

Frequently Asked Questions

What is the IUPAC name of Acetorphine?
The IUPAC name of Acetorphine (CID 20055090) is [(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate.
What is the SMILES notation for Acetorphine?
The canonical SMILES for Acetorphine is CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O.
What is the InChIKey of Acetorphine?
The InChIKey is LFYBMMHFJIAKFE-PMEKXCSPSA-N. The full InChI is InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1.
What are the key properties of Acetorphine?
Acetorphine has a molecular weight of 453.60 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Acetorphine is sourced from PubChem (CID 20055090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).