[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C41H42F3N5O8 — CID 90994510

IUPAC[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@@H](C)NC(=O)C=Cc4cccc(C(F)(F)F)c4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
InChIInChI=1S/C41H42F3N5O8/c1-19-12-24-14-27-29(16-45)49-28(34(48(27)5)32(24)35(52)36(19)54-6)15-26-33(39-38(55-18-56-39)20(2)37(26)57-22(4)50)30(49)17-46-40(53)21(3)47-31(51)11-10-23-8-7-9-25(13-23)41(42,43)44/h7-13,21,27-30,34,52H,14-15,17-18H2,1-6H3,(H,46,53)(H,47,51)/t21-,27-,28?,29+,30+,34-/m1/s1
InChIKeyMHOIZWMWWINCMB-NUKFKKDHSA-N
MW789.81 g/mol
LogP4.80
Rot. Bonds8

About [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (PubChem CID 90994510) has the molecular formula C41H42F3N5O8 and a molecular weight of 789.81 g/mol. Its IUPAC name is [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.

Molecular Properties

Compound Name[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
PubChem CID90994510
Molecular FormulaC41H42F3N5O8
Molecular Weight789.81 g/mol
Exact Mass789.30
IUPAC Name[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
SMILESCOc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@@H](C)NC(=O)C=Cc4cccc(C(F)(F)F)c4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
InChIInChI=1S/C41H42F3N5O8/c1-19-12-24-14-27-29(16-45)49-28(34(48(27)5)32(24)35(52)36(19)54-6)15-26-33(39-38(55-18-56-39)20(2)37(26)57-22(4)50)30(49)17-46-40(53)21(3)47-31(51)11-10-23-8-7-9-25(13-23)41(42,43)44/h7-13,21,27-30,34,52H,14-15,17-18H2,1-6H3,(H,46,53)(H,47,51)/t21-,27-,28?,29+,30+,34-/m1/s1
InChIKeyMHOIZWMWWINCMB-NUKFKKDHSA-N
XLogP4.80
TPSA162.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.81
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate with MolForge

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Related Compounds

[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;[(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 161474962
[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 89243206
[(1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 91572395
[(1R,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate;ethane
CID 158330885
[(13R,15R,16R)-22-acetyloxy-15-cyano-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 173467655
[(1R,13R,15R,16R)-13-[[[(2R)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 173496324
[(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium
CID 89340481
[(1S,13R,15R,16S)-15-cyano-13-[[[(2R)-5-fluoro-2-methyl-4-oxopentanoyl]amino]methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 173490773
(2S)-N-[[(1S,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 173496325
[(1S,13R,15R)-15-cyano-13-[(2,2,3,3,4,4,4-heptafluorobutanoylamino)methyl]-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 173488155
[(13R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(2-oxopropanoylamino)methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 59874644
[(1S,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl (E)-3-phenylprop-2-enoate
CID 88897693

Frequently Asked Questions

What is the IUPAC name of [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The IUPAC name of [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 90994510) is [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate.
What is the SMILES notation for [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The canonical SMILES for [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@@H](C)NC(=O)C=Cc4cccc(C(F)(F)F)c4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.
What is the InChIKey of [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
The InChIKey is MHOIZWMWWINCMB-NUKFKKDHSA-N. The full InChI is InChI=1S/C41H42F3N5O8/c1-19-12-24-14-27-29(16-45)49-28(34(48(27)5)32(24)35(52)36(19)54-6)15-26-33(39-38(55-18-56-39)20(2)37(26)57-22(4)50)30(49)17-46-40(53)21(3)47-31(51)11-10-23-8-7-9-25(13-23)41(42,43)44/h7-13,21,27-30,34,52H,14-15,17-18H2,1-6H3,(H,46,53)(H,47,51)/t21-,27-,28?,29+,30+,34-/m1/s1.
What are the key properties of [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate has a molecular weight of 789.81 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[[[(2R)-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]propanoyl]amino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate is sourced from PubChem (CID 90994510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).