(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

C28H33FN4O9 — CID 163671051

IUPAC(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
SMILESCC[C@H](O)CN1CC(=O)Nc2c(O)c3c(c(F)c2C1)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/C28H33FN4O9/c1-4-11(34)7-33-8-13-19(29)12-5-10-6-14-21(32(2)3)24(38)18(27(30)41)26(40)28(14,42)25(39)16(10)22(36)17(12)23(37)20(13)31-15(35)9-33/h10-11,14,21,34,36-37,40,42H,4-9H2,1-3H3,(H2,30,41)(H,31,35)/t10-,11-,14-,21-,28-/m0/s1
InChIKeyVQNDUGUPNLKZRQ-LTCDHPMFSA-N
MW588.59 g/mol
LogP-0.37
Rot. Bonds5

About (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

(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 (PubChem CID 163671051) has the molecular formula C28H33FN4O9 and a molecular weight of 588.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163671051
Molecular FormulaC28H33FN4O9
Molecular Weight588.59 g/mol
Exact Mass588.22
IUPAC Name(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
SMILESCC[C@H](O)CN1CC(=O)Nc2c(O)c3c(c(F)c2C1)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/C28H33FN4O9/c1-4-11(34)7-33-8-13-19(29)12-5-10-6-14-21(32(2)3)24(38)18(27(30)41)26(40)28(14,42)25(39)16(10)22(36)17(12)23(37)20(13)31-15(35)9-33/h10-11,14,21,34,36-37,40,42H,4-9H2,1-3H3,(H2,30,41)(H,31,35)/t10-,11-,14-,21-,28-/m0/s1
InChIKeyVQNDUGUPNLKZRQ-LTCDHPMFSA-N
XLogP-0.37
TPSA213.96 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 5-0.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(1R,15R,19S,20S)-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-7-[(2R)-3-methylbutan-2-yl]-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 58493268
(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
(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
CID 58493273
(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
(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
(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
(6aR,10S,10aS,11aR)-3-amino-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54730311
9-amino-4,7-bis(dimethylamino)-8-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67602756
(1R,15R,19S,20S)-4-chloro-19-(dimethylamino)-10,12,15,16-tetrahydroxy-7-(2-methylbutan-2-yl)-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 58493350
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,9,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91810538

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](O)CN1CC(=O)Nc2c(O)c3c(c(F)c2C1)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)-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?
The InChIKey is VQNDUGUPNLKZRQ-LTCDHPMFSA-N. The full InChI is InChI=1S/C28H33FN4O9/c1-4-11(34)7-33-8-13-19(29)12-5-10-6-14-21(32(2)3)24(38)18(27(30)41)26(40)28(14,42)25(39)16(10)22(36)17(12)23(37)20(13)31-15(35)9-33/h10-11,14,21,34,36-37,40,42H,4-9H2,1-3H3,(H2,30,41)(H,31,35)/t10-,11-,14-,21-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.59 g/mol, XLogP of -0.37, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163671051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).