(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

C23H26N2O4 — CID 90262253

IUPAC(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
SMILESCC(=O)c1cc2c(n(C)c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C23H26N2O4/c1-13(26)17-8-15-11-23(29)20-9-14-4-5-16(27)10-18(14)22(23,6-7-24(20)2)12-19(15)25(3)21(17)28/h4-5,8,10,20,27,29H,6-7,9,11-12H2,1-3H3/t20-,22-,23-/m1/s1
InChIKeyDBVCBBRHTOPZLR-YMPZKCBVSA-N
MW394.47 g/mol
LogP1.32
Rot. Bonds1

About (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

(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 (PubChem CID 90262253) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90262253
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(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
SMILESCC(=O)c1cc2c(n(C)c1=O)C[C@]13CCN(C)[C@H](Cc4ccc(O)cc41)[C@]3(O)C2
InChIInChI=1S/C23H26N2O4/c1-13(26)17-8-15-11-23(29)20-9-14-4-5-16(27)10-18(14)22(23,6-7-24(20)2)12-19(15)25(3)21(17)28/h4-5,8,10,20,27,29H,6-7,9,11-12H2,1-3H3/t20-,22-,23-/m1/s1
InChIKeyDBVCBBRHTOPZLR-YMPZKCBVSA-N
XLogP1.32
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-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-carboxylic acid
CID 144978494
(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
(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
(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
(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,9R,10S)-4,10,13-trihydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-14-one
CID 91552066
(1R,10S,11R)-4-ethyl-10-hydroxy-16-methoxy-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 134450516
(1R,9R,10S)-4-hydroxy-10-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172755156
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1cc2c(n(C)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-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?
The InChIKey is DBVCBBRHTOPZLR-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-13(26)17-8-15-11-23(29)20-9-14-4-5-16(27)10-18(14)22(23,6-7-24(20)2)12-19(15)25(3)21(17)28/h4-5,8,10,20,27,29H,6-7,9,11-12H2,1-3H3/t20-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.47 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90262253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).