(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

C22H24N2O5 — CID 10644438

IUPAC(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
SMILESCC(=O)N1c2c(O)cccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OCC2[C@H]13
InChIInChI=1S/C22H24N2O5/c1-11(25)24-19-14(4-3-5-15(19)26)22-6-7-23(2)17(22)8-12-13(20(22)24)9-28-16-10-29-21(27)18(12)16/h3-5,12-13,17,20,26H,6-10H2,1-2H3/t12-,13?,17+,20+,22-/m1/s1
InChIKeyKFAHCTHASDGJBX-QODDKINHSA-N
MW396.44 g/mol
LogP1.55
Rot. Bonds

About (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

(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 (PubChem CID 10644438) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10644438
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(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
SMILESCC(=O)N1c2c(O)cccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OCC2[C@H]13
InChIInChI=1S/C22H24N2O5/c1-11(25)24-19-14(4-3-5-15(19)26)22-6-7-23(2)17(22)8-12-13(20(22)24)9-28-16-10-29-21(27)18(12)16/h3-5,12-13,17,20,26H,6-10H2,1-2H3/t12-,13?,17+,20+,22-/m1/s1
InChIKeyKFAHCTHASDGJBX-QODDKINHSA-N
XLogP1.55
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 162944163
1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 3083986
1-[(4R,12S,13S,14S,19S,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]ethanone
CID 98389816
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
8-acetyl-12-(2-hydroxyethylidene)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163028229
2-amino-7'-hydroxy-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84721818
(1R,9R,10S)-10-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 13145934
3-acetyl-1-methyl-4-phenyl-4,7-dihydrofuro[3,4-d]pyrimidine-2,5-dione
CID 12924232
1-[(18Z)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 5372296
[(1R,9S,10R,11R,12E,17S)-8-acetyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methyl acetate
CID 14482785

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1c2c(O)cccc2[C@]23CCN(C)[C@H]2C[C@H]2C4=C(COC4=O)OCC2[C@H]13.
What is the InChIKey of (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?
The InChIKey is KFAHCTHASDGJBX-QODDKINHSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-11(25)24-19-14(4-3-5-15(19)26)22-6-7-23(2)17(22)8-12-13(20(22)24)9-28-16-10-29-21(27)18(12)16/h3-5,12-13,17,20,26H,6-10H2,1-2H3/t12-,13?,17+,20+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.44 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10644438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).