(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

C25H27FN2O7 — CID 121287968

IUPAC(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
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)CCC5
InChIInChI=1S/C25H27FN2O7/c1-3-28(2)18-13-8-9-7-12-15(19(29)11-6-4-5-10(11)17(12)26)20(30)14(9)22(32)25(13,35)23(33)16(21(18)31)24(27)34/h9,13,18,29-30,33,35H,3-8H2,1-2H3,(H2,27,34)/t9-,13-,18-,25-/m0/s1
InChIKeyDQMWAXNUVLDQSN-XHYXRWKMSA-N
MW486.50 g/mol
LogP0.98
Rot. Bonds3

About (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

(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 (PubChem CID 121287968) has the molecular formula C25H27FN2O7 and a molecular weight of 486.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121287968
Molecular FormulaC25H27FN2O7
Molecular Weight486.50 g/mol
Exact Mass486.18
IUPAC Name(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
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)CCC5
InChIInChI=1S/C25H27FN2O7/c1-3-28(2)18-13-8-9-7-12-15(19(29)11-6-4-5-10(11)17(12)26)20(30)14(9)22(32)25(13,35)23(33)16(21(18)31)24(27)34/h9,13,18,29-30,33,35H,3-8H2,1-2H3,(H2,27,34)/t9-,13-,18-,25-/m0/s1
InChIKeyDQMWAXNUVLDQSN-XHYXRWKMSA-N
XLogP0.98
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(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
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)-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
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
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(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(6aR,10S,10aS,11aR)-1-(dimethylamino)-4,5,6a,7-tetrahydroxy-10-[methyl(propyl)amino]-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 73387764
(4S,12aR)-9-amino-8-chloro-7-(diethylamino)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70138478

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CCC5.
What is the InChIKey of (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?
The InChIKey is DQMWAXNUVLDQSN-XHYXRWKMSA-N. The full InChI is InChI=1S/C25H27FN2O7/c1-3-28(2)18-13-8-9-7-12-15(19(29)11-6-4-5-10(11)17(12)26)20(30)14(9)22(32)25(13,35)23(33)16(21(18)31)24(27)34/h9,13,18,29-30,33,35H,3-8H2,1-2H3,(H2,27,34)/t9-,13-,18-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.50 g/mol, XLogP of 0.98, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121287968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).