[(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide

C56H74F8N4O15 — CID 160564911

IUPAC[(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide
SMILESCCC(C)/C=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O.CCC(C)/C=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O
InChIInChI=1S/C31H40F4N2O9.C25H34F4N2O6/c1-7-16(2)11-12-24(44-17(3)38)27(45-18(4)39)28(46-19(5)40)29(43-6)30(41)36-23-10-8-9-13-37(31(23)42)15-20-25(34)21(32)14-22(33)26(20)35;1-4-13(2)8-9-18(32)21(33)22(34)23(37-3)24(35)30-17-7-5-6-10-31(25(17)36)12-14-19(28)15(26)11-16(27)20(14)29/h11-12,14,16,23-24,27-29H,7-10,13,15H2,1-6H3,(H,36,41);8-9,11,13,17-18,21-23,32-34H,4-7,10,12H2,1-3H3,(H,30,35)/b12-11+;9-8+/t16?,23-,24+,27-,28+,29+;13?,17-,18+,21-,22+,23+/m00/s1
InChIKeyQZUFZJCSLQHIJJ-VJDIANOOSA-N
MW1195.20 g/mol
LogP5.59
Rot. Bonds25

About [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide

[(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide (PubChem CID 160564911) has the molecular formula C56H74F8N4O15 and a molecular weight of 1195.20 g/mol. Its IUPAC name is [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide.

Molecular Properties

Compound Name[(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide
PubChem CID160564911
Molecular FormulaC56H74F8N4O15
Molecular Weight1195.20 g/mol
Exact Mass1194.50
IUPAC Name[(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide
SMILESCCC(C)/C=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O.CCC(C)/C=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O
InChIInChI=1S/C31H40F4N2O9.C25H34F4N2O6/c1-7-16(2)11-12-24(44-17(3)38)27(45-18(4)39)28(46-19(5)40)29(43-6)30(41)36-23-10-8-9-13-37(31(23)42)15-20-25(34)21(32)14-22(33)26(20)35;1-4-13(2)8-9-18(32)21(33)22(34)23(37-3)24(35)30-17-7-5-6-10-31(25(17)36)12-14-19(28)15(26)11-16(27)20(14)29/h11-12,14,16,23-24,27-29H,7-10,13,15H2,1-6H3,(H,36,41);8-9,11,13,17-18,21-23,32-34H,4-7,10,12H2,1-3H3,(H,30,35)/b12-11+;9-8+/t16?,23-,24+,27-,28+,29+;13?,17-,18+,21-,22+,23+/m00/s1
InChIKeyQZUFZJCSLQHIJJ-VJDIANOOSA-N
XLogP5.59
TPSA256.87 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.20
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide?
The IUPAC name of [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide (CID 160564911) is [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide.
What is the SMILES notation for [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide?
The canonical SMILES for [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide is CCC(C)/C=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O.CCC(C)/C=C/[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC)C(=O)N[C@H]1CCCCN(Cc2c(F)c(F)cc(F)c2F)C1=O.
What is the InChIKey of [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide?
The InChIKey is QZUFZJCSLQHIJJ-VJDIANOOSA-N. The full InChI is InChI=1S/C31H40F4N2O9.C25H34F4N2O6/c1-7-16(2)11-12-24(44-17(3)38)27(45-18(4)39)28(46-19(5)40)29(43-6)30(41)36-23-10-8-9-13-37(31(23)42)15-20-25(34)21(32)14-22(33)26(20)35;1-4-13(2)8-9-18(32)21(33)22(34)23(37-3)24(35)30-17-7-5-6-10-31(25(17)36)12-14-19(28)15(26)11-16(27)20(14)29/h11-12,14,16,23-24,27-29H,7-10,13,15H2,1-6H3,(H,36,41);8-9,11,13,17-18,21-23,32-34H,4-7,10,12H2,1-3H3,(H,30,35)/b12-11+;9-8+/t16?,23-,24+,27-,28+,29+;13?,17-,18+,21-,22+,23+/m00/s1.
What are the key properties of [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide?
[(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide has a molecular weight of 1195.20 g/mol, XLogP of 5.59, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R,4S,5R)-3,4-diacetyloxy-2-methoxy-8-methyl-1-oxo-1-[[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]amino]dec-6-en-5-yl] acetate;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxo-1-[(2,3,5,6-tetrafluorophenyl)methyl]azepan-3-yl]dec-6-enamide is sourced from PubChem (CID 160564911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).