(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide

C26H29FN4O8 — CID 54726626

IUPAC(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide
SMILESC[C@@H]1C(=O)Nc2c(O)c3c(c(F)c2CN1C)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
InChIInChI=1S/C26H29FN4O8/c1-8-25(38)29-17-11(7-31(8)4)16(27)10-5-9-6-12-18(30(2)3)21(34)15(24(28)37)23(36)26(12,39)22(35)13(9)19(32)14(10)20(17)33/h8-9,12,18,32-33,36,39H,5-7H2,1-4H3,(H2,28,37)(H,29,38)/t8-,9+,12+,18+,26+/m1/s1
InChIKeyOFDVUSJSXPHVEF-DNLILCGDSA-N
MW544.54 g/mol
LogP-0.12
Rot. Bonds2

About (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide

(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide (PubChem CID 54726626) has the molecular formula C26H29FN4O8 and a molecular weight of 544.54 g/mol. Its IUPAC name is (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide.

Molecular Properties

Compound Name(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide
PubChem CID54726626
Molecular FormulaC26H29FN4O8
Molecular Weight544.54 g/mol
Exact Mass544.20
IUPAC Name(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide
SMILESC[C@@H]1C(=O)Nc2c(O)c3c(c(F)c2CN1C)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O
InChIInChI=1S/C26H29FN4O8/c1-8-25(38)29-17-11(7-31(8)4)16(27)10-5-9-6-12-18(30(2)3)21(34)15(24(28)37)23(36)26(12,39)22(35)13(9)19(32)14(10)20(17)33/h8-9,12,18,32-33,36,39H,5-7H2,1-4H3,(H2,28,37)(H,29,38)/t8-,9+,12+,18+,26+/m1/s1
InChIKeyOFDVUSJSXPHVEF-DNLILCGDSA-N
XLogP-0.12
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide with MolForge

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Related Compounds

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(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-pentyl-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
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(3R,5S,6S,10R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-20-[(2S)-2-hydroxybutyl]-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide
CID 163671051
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CID 58493268
(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
CID 122179208
(6aR,7aS,8S,11aR)-8-[ethyl(methyl)amino]-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-3-(propylamino)-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
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(1R,15R,19S,20S)-7-[2-(cyclopentylamino)acetyl]-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
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CID 91810538
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(2S,4S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide?
The IUPAC name of (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide (CID 54726626) is (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide.
What is the SMILES notation for (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide?
The canonical SMILES for (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide is C[C@@H]1C(=O)Nc2c(O)c3c(c(F)c2CN1C)C[C@H]1C[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C3O.
What is the InChIKey of (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide?
The InChIKey is OFDVUSJSXPHVEF-DNLILCGDSA-N. The full InChI is InChI=1S/C26H29FN4O8/c1-8-25(38)29-17-11(7-31(8)4)16(27)10-5-9-6-12-18(30(2)3)21(34)15(24(28)37)23(36)26(12,39)22(35)13(9)19(32)14(10)20(17)33/h8-9,12,18,32-33,36,39H,5-7H2,1-4H3,(H2,28,37)(H,29,38)/t8-,9+,12+,18+,26+/m1/s1.
What are the key properties of (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide?
(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide has a molecular weight of 544.54 g/mol, XLogP of -0.12, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide is sourced from PubChem (CID 54726626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).