(1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one

C22H28N2O5 — CID 162865710

IUPAC(1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one
SMILESCOc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@@]21C(=O)[C@]31O[C@H]1C
InChIInChI=1S/C22H28N2O5/c1-12-22(29-12)14-7-9-23(3)10-8-21(20(22)27)15-5-6-16(28-4)19(26)18(15)24(13(2)25)17(21)11-14/h5-6,12,14,17,26H,7-11H2,1-4H3/t12-,14+,17+,21+,22+/m0/s1
InChIKeyPCKNNBQTKQWZDD-FJAUPNPCSA-N
MW400.48 g/mol
LogP1.85
Rot. Bonds1

About (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one

(1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one (PubChem CID 162865710) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one.

Molecular Properties

Compound Name(1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one
PubChem CID162865710
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one
SMILESCOc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@@]21C(=O)[C@]31O[C@H]1C
InChIInChI=1S/C22H28N2O5/c1-12-22(29-12)14-7-9-23(3)10-8-21(20(22)27)15-5-6-16(28-4)19(26)18(15)24(13(2)25)17(21)11-14/h5-6,12,14,17,26H,7-11H2,1-4H3/t12-,14+,17+,21+,22+/m0/s1
InChIKeyPCKNNBQTKQWZDD-FJAUPNPCSA-N
XLogP1.85
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one?
The IUPAC name of (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one (CID 162865710) is (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one.
What is the SMILES notation for (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one?
The canonical SMILES for (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one is COc1ccc2c(c1O)N(C(C)=O)[C@@H]1C[C@H]3CCN(C)CC[C@@]21C(=O)[C@]31O[C@H]1C.
What is the InChIKey of (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one?
The InChIKey is PCKNNBQTKQWZDD-FJAUPNPCSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-12-22(29-12)14-7-9-23(3)10-8-21(20(22)27)15-5-6-16(28-4)19(26)18(15)24(13(2)25)17(21)11-14/h5-6,12,14,17,26H,7-11H2,1-4H3/t12-,14+,17+,21+,22+/m0/s1.
What are the key properties of (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one?
(1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one has a molecular weight of 400.48 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one is sourced from PubChem (CID 162865710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).