(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide

C28H32FN3O8 — CID 149189176

IUPAC(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
SMILESCCCCC1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCC)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C28H32FN3O8/c1-3-5-6-10-7-13-18(29)12-8-11-9-14-20(31-4-2)23(35)17(26(30)38)25(37)28(14,40)24(36)15(11)21(33)16(12)22(34)19(13)32-27(10)39/h10-11,14,20,31,33-34,37,40H,3-9H2,1-2H3,(H2,30,38)(H,32,39)/t10?,11-,14-,20-,28-/m0/s1
InChIKeyGAAGXMRMEKQAMQ-YIKJHVBSSA-N
MW557.58 g/mol
LogP1.45
Rot. Bonds6

About (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide

(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide (PubChem CID 149189176) has the molecular formula C28H32FN3O8 and a molecular weight of 557.58 g/mol. Its IUPAC name is (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

Compound Name(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
PubChem CID149189176
Molecular FormulaC28H32FN3O8
Molecular Weight557.58 g/mol
Exact Mass557.22
IUPAC Name(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
SMILESCCCCC1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCC)[C@@H]2C[C@@H]1C3
InChIInChI=1S/C28H32FN3O8/c1-3-5-6-10-7-13-18(29)12-8-11-9-14-20(31-4-2)23(35)17(26(30)38)25(37)28(14,40)24(36)15(11)21(33)16(12)22(34)19(13)32-27(10)39/h10-11,14,20,31,33-34,37,40H,3-9H2,1-2H3,(H2,30,38)(H,32,39)/t10?,11-,14-,20-,28-/m0/s1
InChIKeyGAAGXMRMEKQAMQ-YIKJHVBSSA-N
XLogP1.45
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 51.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide with MolForge

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Related Compounds

(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
CID 148673481
(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
CID 121290090
(4S,4aS,5aR,12aR)-4-(ethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335834
(6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 121288141
(4S,4aS,5aR,12aR)-4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167336068
4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 152692557
(4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118656041
(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
(1R,15R,19S,20S)-19-[ethyl(methyl)amino]-4-fluoro-10,12,15,16-tetrahydroxy-14,18-dioxopentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3,5(9),10,12,16-pentaene-17-carboxamide
CID 121287968
(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
(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146374268
(1R,15R,19S,20S)-7-tert-butyl-19-[ethyl(methyl)amino]-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
CID 73386731

Frequently Asked Questions

What is the IUPAC name of (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?
The IUPAC name of (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide (CID 149189176) is (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide.
What is the SMILES notation for (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?
The canonical SMILES for (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide is CCCCC1Cc2c(F)c3c(c(O)c2NC1=O)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](NCC)[C@@H]2C[C@@H]1C3.
What is the InChIKey of (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?
The InChIKey is GAAGXMRMEKQAMQ-YIKJHVBSSA-N. The full InChI is InChI=1S/C28H32FN3O8/c1-3-5-6-10-7-13-18(29)12-8-11-9-14-20(31-4-2)23(35)17(26(30)38)25(37)28(14,40)24(36)15(11)21(33)16(12)22(34)19(13)32-27(10)39/h10-11,14,20,31,33-34,37,40H,3-9H2,1-2H3,(H2,30,38)(H,32,39)/t10?,11-,14-,20-,28-/m0/s1.
What are the key properties of (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide?
(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 557.58 g/mol, XLogP of 1.45, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 149189176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).