[(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

C31H34N4O8 — CID 59874644

IUPAC[(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
SMILESCOc1c(C)cc2c(c1O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)C(C)=O)N3C(C#N)C(C2)N1C)OCO5
InChIInChI=1S/C31H34N4O8/c1-13-7-17-8-19-21(10-32)35-20(25(34(19)5)23(17)26(38)27(13)40-6)9-18-24(22(35)11-33-31(39)15(3)36)30-29(41-12-42-30)14(2)28(18)43-16(4)37/h7,19-22,25,38H,8-9,11-12H2,1-6H3,(H,33,39)/t19?,20?,21?,22-,25?/m0/s1
InChIKeyMQVLAOWVXKFLDK-UQQXROCHSA-N
MW590.63 g/mol
LogP2.15
Rot. Bonds5

About [(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

[(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 (PubChem CID 59874644) has the molecular formula C31H34N4O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59874644
Molecular FormulaC31H34N4O8
Molecular Weight590.63 g/mol
Exact Mass590.24
IUPAC Name[(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
SMILESCOc1c(C)cc2c(c1O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)C(C)=O)N3C(C#N)C(C2)N1C)OCO5
InChIInChI=1S/C31H34N4O8/c1-13-7-17-8-19-21(10-32)35-20(25(34(19)5)23(17)26(38)27(13)40-6)9-18-24(22(35)11-33-31(39)15(3)36)30-29(41-12-42-30)14(2)28(18)43-16(4)37/h7,19-22,25,38H,8-9,11-12H2,1-6H3,(H,33,39)/t19?,20?,21?,22-,25?/m0/s1
InChIKeyMQVLAOWVXKFLDK-UQQXROCHSA-N
XLogP2.15
TPSA150.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1R,2S,15R,16S)-15-cyano-22-hydroxy-13-[[[2-(4-hydroxyphenyl)acetyl]amino]methyl]-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 59064429
[(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
[(1S,13R,15R,16R)-15-cyano-13-[(hexanoylamino)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 58912832
[(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
[(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
[4-[2-[[(1R,2S,13R,15R)-15-cyano-5,22-dihydroxy-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(12),5,7(11),18(23),19,21-hexaen-13-yl]methylamino]-2-oxoethyl]phenyl] acetate
CID 59456580
[(13R,15R,16R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-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 123818474
[(1R,13R,15R)-13-(acetamidomethyl)-15-cyano-21-methoxy-22-(methoxymethoxy)-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 91468382
[(1S,13R,15R,16S)-13-[[(2-chloropyridine-3-carbonyl)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 88897707
[(1S,2S,13R,15R,16S)-15-cyano-13-[(1,3-dioxoisoindol-2-yl)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 89038208
N-[[(1R,13R,15R,16S)-15-cyano-5-hydroxy-21-methoxy-6,20,22,24-tetramethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl]acetamide
CID 58912706

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1c(C)cc2c(c1O)C1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)C(C)=O)N3C(C#N)C(C2)N1C)OCO5.
What is the InChIKey of [(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?
The InChIKey is MQVLAOWVXKFLDK-UQQXROCHSA-N. The full InChI is InChI=1S/C31H34N4O8/c1-13-7-17-8-19-21(10-32)35-20(25(34(19)5)23(17)26(38)27(13)40-6)9-18-24(22(35)11-33-31(39)15(3)36)30-29(41-12-42-30)14(2)28(18)43-16(4)37/h7,19-22,25,38H,8-9,11-12H2,1-6H3,(H,33,39)/t19?,20?,21?,22-,25?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 590.63 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59874644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).