(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

C22H24N2O4 — CID 90262254

IUPAC(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESCC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C22H24N2O4/c1-12(25)16-7-14-10-22(28)19-8-13-3-4-15(26)9-17(13)21(22,5-6-24(19)2)11-18(14)23-20(16)27/h3-4,7,9,19,26,28H,5-6,8,10-11H2,1-2H3,(H,23,27)/t19-,21-,22-/m1/s1
InChIKeyYRXIYFOMXFZBDX-CEMLEFRQSA-N
MW380.44 g/mol
LogP1.31
Rot. Bonds1

About (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one

(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (PubChem CID 90262254) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.

Molecular Properties

Compound Name(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
PubChem CID90262254
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
SMILESCC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C22H24N2O4/c1-12(25)16-7-14-10-22(28)19-8-13-3-4-15(26)9-17(13)21(22,5-6-24(19)2)11-18(14)23-20(16)27/h3-4,7,9,19,26,28H,5-6,8,10-11H2,1-2H3,(H,23,27)/t19-,21-,22-/m1/s1
InChIKeyYRXIYFOMXFZBDX-CEMLEFRQSA-N
XLogP1.31
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one with MolForge

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Related Compounds

(10R,11R)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-10,16-dihydroxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxamide
CID 118235899
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-4,21-dimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262253
(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90255496
(2S)-2-[[(1R,10S,11R)-21-(cyclopropylmethyl)-10,16-dihydroxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carbonyl]amino]butanediamide
CID 90231069
(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 118243855
5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-N-(3-methylbutyl)-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 126489989
(1R,3S,7S,9S,10R)-9,15-dihydroxy-20-methyl-4-oxa-6,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-12(17),13,15-trien-5-one
CID 121389032
(1S,10R,11S)-6-(benzenesulfonyl)-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134286187
(1R,14S,15S)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-6,14,20-triol;hydrochloride
CID 71503289
N-[(1R,9R,10S,12S)-4,10-dihydroxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 77105746
N-(cyclohexylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6,7-dimethyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643715
(1R,9R,10S,12R)-4,10-dihydroxy-17-methyl-12-(2-oxo-2-piperidin-1-ylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90256145

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The IUPAC name of (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one (CID 90262254) is (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one.
What is the SMILES notation for (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The canonical SMILES for (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is CC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2.
What is the InChIKey of (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
The InChIKey is YRXIYFOMXFZBDX-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-12(25)16-7-14-10-22(28)19-8-13-3-4-15(26)9-17(13)21(22,5-6-24(19)2)11-18(14)23-20(16)27/h3-4,7,9,19,26,28H,5-6,8,10-11H2,1-2H3,(H,23,27)/t19-,21-,22-/m1/s1.
What are the key properties of (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one?
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one has a molecular weight of 380.44 g/mol, XLogP of 1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11R)-6-acetyl-10,16-dihydroxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one is sourced from PubChem (CID 90262254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).