(1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one

C23H26N2O5 — CID 12047364

IUPAC(1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
SMILESCOc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3COC4=C(C(=O)OC4)[C@@H]3C[C@@H]3N(C)CC[C@@]231
InChIInChI=1S/C23H26N2O5/c1-12(26)25-17-8-13(28-3)4-5-16(17)23-6-7-24(2)19(23)9-14-15(21(23)25)10-29-18-11-30-22(27)20(14)18/h4-5,8,14-15,19,21H,6-7,9-11H2,1-3H3/t14-,15-,19+,21+,23-/m1/s1
InChIKeyAEAVIJSUDOAYNT-XTNSEPEOSA-N
MW410.47 g/mol
LogP1.85
Rot. Bonds1

About (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one

(1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one (PubChem CID 12047364) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one.

Molecular Properties

Compound Name(1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
PubChem CID12047364
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name(1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
SMILESCOc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3COC4=C(C(=O)OC4)[C@@H]3C[C@@H]3N(C)CC[C@@]231
InChIInChI=1S/C23H26N2O5/c1-12(26)25-17-8-13(28-3)4-5-16(17)23-6-7-24(2)19(23)9-14-15(21(23)25)10-29-18-11-30-22(27)20(14)18/h4-5,8,14-15,19,21H,6-7,9-11H2,1-3H3/t14-,15-,19+,21+,23-/m1/s1
InChIKeyAEAVIJSUDOAYNT-XTNSEPEOSA-N
XLogP1.85
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one with MolForge

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Related Compounds

(1R,5S,7R,16S)-17-acetyl-19-hydroxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one
CID 10644438
1-[(1R,2S,5S,6R,7S,15R,19S,21R)-1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl]ethanone
CID 163008449
1-(1-hydroxy-11-methoxy-4,23-dioxa-8,18-diazaheptacyclo[16.3.1.12,5.06,21.07,15.09,14.015,19]tricosa-9(14),10,12-trien-8-yl)ethanone
CID 163008448
(4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol
CID 162893230
8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol
CID 162893229
1-[(1R,10R,12R,18R,19R)-19-ethyl-6-methoxy-9,15-diazapentacyclo[10.5.2.01,10.03,8.015,18]nonadeca-3(8),4,6-trien-9-yl]ethanone
CID 22296362
(4aR,5aS,8aS,13aR,15aR,15bS)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
CID 163008978
1-[(1R,11R,17R)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 135639111
1-[(1R,9S,10S,11S,12R,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
CID 6572761
1-[(3S)-3-benzyl-6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 101377126
methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 163012014
N-carbamoyl-2-(13-hydroxy-4-methoxy-10-methyl-8-oxo-13-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl)acetamide
CID 135191362

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one?
The IUPAC name of (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one (CID 12047364) is (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one.
What is the SMILES notation for (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one?
The canonical SMILES for (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one is COc1ccc2c(c1)N(C(C)=O)[C@H]1[C@@H]3COC4=C(C(=O)OC4)[C@@H]3C[C@@H]3N(C)CC[C@@]231.
What is the InChIKey of (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one?
The InChIKey is AEAVIJSUDOAYNT-XTNSEPEOSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-12(26)25-17-8-13(28-3)4-5-16(17)23-6-7-24(2)19(23)9-14-15(21(23)25)10-29-18-11-30-22(27)20(14)18/h4-5,8,14-15,19,21H,6-7,9-11H2,1-3H3/t14-,15-,19+,21+,23-/m1/s1.
What are the key properties of (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one?
(1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one has a molecular weight of 410.47 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R,15R,16S)-17-acetyl-20-methoxy-4-methyl-10,13-dioxa-4,17-diazahexacyclo[14.7.0.01,5.07,15.08,12.018,23]tricosa-8(12),18(23),19,21-tetraen-9-one is sourced from PubChem (CID 12047364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).