[7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate

C30H23NO10 — CID 139587409

IUPAC[7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate
SMILESCC(=O)OC1C2C(=O)c3c(C)cc(O)c4c3C1(COC4=O)c1c2c2c(C)cc(=O)c3c(O)n(CCO)cc(c1=O)c23
InChIInChI=1S/C30H23NO10/c1-10-6-14(34)19-18-13(8-31(4-5-32)28(19)38)25(36)24-21(16(10)18)22-26(37)17-11(2)7-15(35)20-23(17)30(24,9-40-29(20)39)27(22)41-12(3)33/h6-8,22,27,32,35,38H,4-5,9H2,1-3H3
InChIKeyWAHOUCCFIHSJQV-UHFFFAOYSA-N
MW557.51 g/mol
LogP1.65
Rot. Bonds3

About [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate

[7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate (PubChem CID 139587409) has the molecular formula C30H23NO10 and a molecular weight of 557.51 g/mol. Its IUPAC name is [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate.

Molecular Properties

Compound Name[7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate
PubChem CID139587409
Molecular FormulaC30H23NO10
Molecular Weight557.51 g/mol
Exact Mass557.13
IUPAC Name[7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate
SMILESCC(=O)OC1C2C(=O)c3c(C)cc(O)c4c3C1(COC4=O)c1c2c2c(C)cc(=O)c3c(O)n(CCO)cc(c1=O)c23
InChIInChI=1S/C30H23NO10/c1-10-6-14(34)19-18-13(8-31(4-5-32)28(19)38)25(36)24-21(16(10)18)22-26(37)17-11(2)7-15(35)20-23(17)30(24,9-40-29(20)39)27(22)41-12(3)33/h6-8,22,27,32,35,38H,4-5,9H2,1-3H3
InChIKeyWAHOUCCFIHSJQV-UHFFFAOYSA-N
XLogP1.65
TPSA169.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate with MolForge

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Related Compounds

(3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate
CID 163149065
7,19,24-trihydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaene-3,9,15,21-tetrone
CID 162901323
(4,9,19-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaen-24-yl) acetate
CID 163064262
3,9,19,24-tetrahydroxy-5-methoxy-17-methyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),3,8,10,12(26),16(25),17,19-octaene-7,15,21-trione
CID 163175220
(14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone
CID 156583170
bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate
CID 139054195
(1S,2R,13R,14R,24S)-24-acetyl-10,19-dihydroxy-13-methoxy-11,17-dimethyl-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone
CID 132526638
methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate
CID 156581331
[5-[5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-4a-(hydroxymethyl)-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4-yl] acetate
CID 163110033
(8-hydroxy-4,5-dimethyl-1-oxo-6-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-2-yl) acetate
CID 162960172
4-[(1R,9R,13S,23S)-23-acetyloxy-5,16,18-trihydroxy-9-methoxycarbonyl-25-methyl-7,14-dioxo-10-oxahexacyclo[11.10.2.01,15.03,12.06,11.017,22]pentacosa-3,5,11,15,17(22),18,20,24-octaen-9-yl]-4-hydroxybutanoic acid
CID 132542169
2-(2-hydroxyethyl)-5-methylisoquinolin-1-one
CID 58270417

Frequently Asked Questions

What is the IUPAC name of [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate?
The IUPAC name of [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate (CID 139587409) is [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate.
What is the SMILES notation for [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate?
The canonical SMILES for [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate is CC(=O)OC1C2C(=O)c3c(C)cc(O)c4c3C1(COC4=O)c1c2c2c(C)cc(=O)c3c(O)n(CCO)cc(c1=O)c23.
What is the InChIKey of [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate?
The InChIKey is WAHOUCCFIHSJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO10/c1-10-6-14(34)19-18-13(8-31(4-5-32)28(19)38)25(36)24-21(16(10)18)22-26(37)17-11(2)7-15(35)20-23(17)30(24,9-40-29(20)39)27(22)41-12(3)33/h6-8,22,27,32,35,38H,4-5,9H2,1-3H3.
What are the key properties of [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate?
[7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate has a molecular weight of 557.51 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate is sourced from PubChem (CID 139587409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).