(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

C29H23NO9 — CID 132526638

IUPAC(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
SMILESCO[C@@]12c3c(C)c(O)cc4c(=O)[nH]cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@@H]3C(C)=O
InChIInChI=1S/C29H23NO9/c1-9-5-15(33)18-21-16(9)24(35)22-20(11(3)31)28(21,8-39-27(18)37)25-23(34)13-7-30-26(36)12-6-14(32)10(2)19(17(12)13)29(22,25)38-4/h5-7,20,22,25,32-33H,8H2,1-4H3,(H,30,36)/t20-,22-,25+,28-,29+/m0/s1
InChIKeyDWPPMMZPINNSQU-LGMWRKTGSA-N
MW529.50 g/mol
LogP2.35
Rot. Bonds2

About (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

(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 (PubChem CID 132526638) has the molecular formula C29H23NO9 and a molecular weight of 529.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID132526638
Molecular FormulaC29H23NO9
Molecular Weight529.50 g/mol
Exact Mass529.14
IUPAC Name(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
SMILESCO[C@@]12c3c(C)c(O)cc4c(=O)[nH]cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@@H]3C(C)=O
InChIInChI=1S/C29H23NO9/c1-9-5-15(33)18-21-16(9)24(35)22-20(11(3)31)28(21,8-39-27(18)37)25-23(34)13-7-30-26(36)12-6-14(32)10(2)19(17(12)13)29(22,25)38-4/h5-7,20,22,25,32-33H,8H2,1-4H3,(H,30,36)/t20-,22-,25+,28-,29+/m0/s1
InChIKeyDWPPMMZPINNSQU-LGMWRKTGSA-N
XLogP2.35
TPSA160.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.50
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(3,7,17-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
(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
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
[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
4-(3,5-dimethoxyphenyl)-5-hydroxy-2H-isoquinolin-1-one
CID 139980957
[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] methyl carbonate
CID 177377527
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
[(1R,2S,11aS)-9-hydroxy-1-methoxy-1,4,7,10-tetramethyl-3,6-dioxo-2,11a-dihydrobenzo[b][1,4]benzodioxepin-2-yl] 2-aminoacetate
CID 177377526
ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate
CID 59985885

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12c3c(C)c(O)cc4c(=O)[nH]cc(c34)C(=O)[C@@H]1[C@]13COC(=O)c4c(O)cc(C)c(c41)C(=O)[C@@H]2[C@@H]3C(C)=O.
What is the InChIKey of (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?
The InChIKey is DWPPMMZPINNSQU-LGMWRKTGSA-N. The full InChI is InChI=1S/C29H23NO9/c1-9-5-15(33)18-21-16(9)24(35)22-20(11(3)31)28(21,8-39-27(18)37)25-23(34)13-7-30-26(36)12-6-14(32)10(2)19(17(12)13)29(22,25)38-4/h5-7,20,22,25,32-33H,8H2,1-4H3,(H,30,36)/t20-,22-,25+,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.50 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 132526638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).