(1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one

C22H28N2O4 — CID 70684076

IUPAC(1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one
SMILESC/C=C1\C(=O)[C@@]23CCN(C)CC[C@H]1C[C@@H]2N(C(C)=O)c1c3ccc(OC)c1O
InChIInChI=1S/C22H28N2O4/c1-5-15-14-8-10-23(3)11-9-22(21(15)27)16-6-7-17(28-4)20(26)19(16)24(13(2)25)18(22)12-14/h5-7,14,18,26H,8-12H2,1-4H3/b15-5-/t14-,18-,22+/m0/s1
InChIKeyHXWIJPIEAIUMKA-KJDJIVLTSA-N
MW384.48 g/mol
LogP2.63
Rot. Bonds1

About (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one

(1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one (PubChem CID 70684076) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one.

Molecular Properties

Compound Name(1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one
PubChem CID70684076
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one
SMILESC/C=C1\C(=O)[C@@]23CCN(C)CC[C@H]1C[C@@H]2N(C(C)=O)c1c3ccc(OC)c1O
InChIInChI=1S/C22H28N2O4/c1-5-15-14-8-10-23(3)11-9-22(21(15)27)16-6-7-17(28-4)20(26)19(16)24(13(2)25)18(22)12-14/h5-7,14,18,26H,8-12H2,1-4H3/b15-5-/t14-,18-,22+/m0/s1
InChIKeyHXWIJPIEAIUMKA-KJDJIVLTSA-N
XLogP2.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one?
The IUPAC name of (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one (CID 70684076) is (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one.
What is the SMILES notation for (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one?
The canonical SMILES for (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one is C/C=C1\C(=O)[C@@]23CCN(C)CC[C@H]1C[C@@H]2N(C(C)=O)c1c3ccc(OC)c1O.
What is the InChIKey of (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one?
The InChIKey is HXWIJPIEAIUMKA-KJDJIVLTSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-15-14-8-10-23(3)11-9-22(21(15)27)16-6-7-17(28-4)20(26)19(16)24(13(2)25)18(22)12-14/h5-7,14,18,26H,8-12H2,1-4H3/b15-5-/t14-,18-,22+/m0/s1.
What are the key properties of (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one?
(1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one has a molecular weight of 384.48 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,18Z)-8-acetyl-18-ethylidene-6-hydroxy-5-methoxy-14-methyl-8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-trien-17-one is sourced from PubChem (CID 70684076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).