[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C30H32F3N5O8 — CID 175796001

IUPAC[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCNCC4)ccc3nc2-1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N5O6.C2HF3O2/c1-4-28(37)20-12-22-24-16(13-33(22)25(34)19(20)15-38-26(28)35)11-17-18(14-31(2)3)23(6-5-21(17)30-24)39-27(36)32-9-7-29-8-10-32;3-2(4,5)1(6)7/h5-6,11-12,29,37H,4,7-10,13-15H2,1-3H3;(H,6,7)/t28-;/m0./s1
InChIKeyWAINKWSCLOUSNG-JCOPYZAKSA-N
MW647.61 g/mol
LogP2.18
Rot. Bonds4

About [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175796001) has the molecular formula C30H32F3N5O8 and a molecular weight of 647.61 g/mol. Its IUPAC name is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID175796001
Molecular FormulaC30H32F3N5O8
Molecular Weight647.61 g/mol
Exact Mass647.22
IUPAC Name[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCNCC4)ccc3nc2-1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31N5O6.C2HF3O2/c1-4-28(37)20-12-22-24-16(13-33(22)25(34)19(20)15-38-26(28)35)11-17-18(14-31(2)3)23(6-5-21(17)30-24)39-27(36)32-9-7-29-8-10-32;3-2(4,5)1(6)7/h5-6,11-12,29,37H,4,7-10,13-15H2,1-3H3;(H,6,7)/t28-;/m0./s1
InChIKeyWAINKWSCLOUSNG-JCOPYZAKSA-N
XLogP2.18
TPSA163.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonylamino]acetic acid
CID 163282826
4-O-tert-butyl 1-O-[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (2R,5R)-2,5-dimethylpiperidine-1,4-dicarboxylate
CID 166011568
(19S)-8-[(dimethylamino)methyl]-7-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170413510
(19S)-8-[(dimethylamino)methyl]-7-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methoxy]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170413467
ethane;(19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
CID 144886892
7-[(dimethylamino)methyl]-19-ethyl-8,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 135939737
19-ethyl-7,19-dihydroxy-8-[[2-hydroxyethyl(methyl)amino]methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 175476319
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56602815
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl] 4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 15594197
tert-butyl 4-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate;tert-butyl 4-[[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxycarbonyl-methylamino]piperidine-1-carboxylate;tert-butyl 4-(methylamino)piperidine-1-carboxylate;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-[1-[2-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]acetyl]piperidin-4-yl]-N-methylcarbamate;[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-methyl-N-piperidin-4-ylcarbamate;2-[[(5S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]acetic acid;2,2,2-trifluoroacetic acid;hydrochloride
CID 167611130
methyl 2-amino-3-[(19S)-19-ethyl-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-8-yl]propanoate
CID 67598096
[(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] acetate
CID 139394810

Frequently Asked Questions

What is the IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 175796001) is [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(=O)N4CCNCC4)ccc3nc2-1.O=C(O)C(F)(F)F.
What is the InChIKey of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WAINKWSCLOUSNG-JCOPYZAKSA-N. The full InChI is InChI=1S/C28H31N5O6.C2HF3O2/c1-4-28(37)20-12-22-24-16(13-33(22)25(34)19(20)15-38-26(28)35)11-17-18(14-31(2)3)23(6-5-21(17)30-24)39-27(36)32-9-7-29-8-10-32;3-2(4,5)1(6)7/h5-6,11-12,29,37H,4,7-10,13-15H2,1-3H3;(H,6,7)/t28-;/m0./s1.
What are the key properties of [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 647.61 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175796001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).