(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

C28H34FN3O7 — CID 73386731

IUPAC(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
SMILESCCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)CN(C(C)(C)C)C5
InChIInChI=1S/C28H34FN3O7/c1-6-31(5)20-15-8-11-7-12-17(21(33)14-10-32(27(2,3)4)9-13(14)19(12)29)22(34)16(11)24(36)28(15,39)25(37)18(23(20)35)26(30)38/h11,15,20,33-34,37,39H,6-10H2,1-5H3,(H2,30,38)/t11-,15-,20-,28-/m0/s1
InChIKeyFGBQHWDDPUUCRC-GARWUSFVSA-N
MW543.59 g/mol
LogP1.61
Rot. Bonds3

About (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

(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 (PubChem CID 73386731) has the molecular formula C28H34FN3O7 and a molecular weight of 543.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73386731
Molecular FormulaC28H34FN3O7
Molecular Weight543.59 g/mol
Exact Mass543.24
IUPAC Name(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
SMILESCCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)CN(C(C)(C)C)C5
InChIInChI=1S/C28H34FN3O7/c1-6-31(5)20-15-8-11-7-12-17(21(33)14-10-32(27(2,3)4)9-13(14)19(12)29)22(34)16(11)24(36)28(15,39)25(37)18(23(20)35)26(30)38/h11,15,20,33-34,37,39H,6-10H2,1-5H3,(H2,30,38)/t11-,15-,20-,28-/m0/s1
InChIKeyFGBQHWDDPUUCRC-GARWUSFVSA-N
XLogP1.61
TPSA164.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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-(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
(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
(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
(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
(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
(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
(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,10S,10aS,11aR)-1-chloro-10-(dimethylamino)-3-(ethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide;trihydrochloride
CID 90664802
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)CN(C(C)(C)C)C5.
What is the InChIKey of (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?
The InChIKey is FGBQHWDDPUUCRC-GARWUSFVSA-N. The full InChI is InChI=1S/C28H34FN3O7/c1-6-31(5)20-15-8-11-7-12-17(21(33)14-10-32(27(2,3)4)9-13(14)19(12)29)22(34)16(11)24(36)28(15,39)25(37)18(23(20)35)26(30)38/h11,15,20,33-34,37,39H,6-10H2,1-5H3,(H2,30,38)/t11-,15-,20-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 543.59 g/mol, XLogP of 1.61, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73386731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).