[(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

C26H30N3O6- — CID 142096710

IUPAC[(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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]1[N-][C@@H](C2)CN2C(CN)c3c(c(OC(C)=O)c(C)c4c3OCO4)CC12
InChIInChI=1S/C26H30N3O6/c1-11-5-14-6-15-9-29-17(21(28-15)19(14)22(31)23(11)32-4)7-16-20(18(29)8-27)26-25(33-10-34-26)12(2)24(16)35-13(3)30/h5,15,17-18,21,31H,6-10,27H2,1-4H3/q-1/t15-,17?,18?,21-/m0/s1
InChIKeyIZPWPXUPYWKSNQ-NSUOALMASA-N
MW480.54 g/mol
LogP2.95
Rot. Bonds3

About [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate

[(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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 142096710) has the molecular formula C26H30N3O6- and a molecular weight of 480.54 g/mol. Its IUPAC name is [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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[(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
PubChem CID142096710
Molecular FormulaC26H30N3O6-
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name[(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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]1[N-][C@@H](C2)CN2C(CN)c3c(c(OC(C)=O)c(C)c4c3OCO4)CC12
InChIInChI=1S/C26H30N3O6/c1-11-5-14-6-15-9-29-17(21(28-15)19(14)22(31)23(11)32-4)7-16-20(18(29)8-27)26-25(33-10-34-26)12(2)24(16)35-13(3)30/h5,15,17-18,21,31H,6-10,27H2,1-4H3/q-1/t15-,17?,18?,21-/m0/s1
InChIKeyIZPWPXUPYWKSNQ-NSUOALMASA-N
XLogP2.95
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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,16S)-22-hydroxy-13-[[[(2S)-1-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propyl]amino]methyl]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 142096629
(E)-N-[[(1R,13R,16S)-22-hydroxy-5-[hydroxy(prop-2-enoxy)methoxy]-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl]-3-phenylprop-2-enamide
CID 142096687
[(1R,13R,16S)-22-hydroxy-21-methoxy-6,20-dimethyl-13-[[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]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 142096703
[(13R,15S)-13-[(butanoylamino)methyl]-15,22-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-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 89248805
[(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
[(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
[(1R,2S,13R,15S,16S)-13-[(1,3-dioxoisoindol-2-yl)methyl]-15,22-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-4,6,11,18(23),19,21-hexaen-5-yl] acetate
CID 59064423
[(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
[(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,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,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
[(1R,13R,15S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylprop-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 90778425

Frequently Asked Questions

What is the IUPAC name of [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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 [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate (CID 142096710) is [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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 [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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 [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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]1[N-][C@@H](C2)CN2C(CN)c3c(c(OC(C)=O)c(C)c4c3OCO4)CC12.
What is the InChIKey of [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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 IZPWPXUPYWKSNQ-NSUOALMASA-N. The full InChI is InChI=1S/C26H30N3O6/c1-11-5-14-6-15-9-29-17(21(28-15)19(14)22(31)23(11)32-4)7-16-20(18(29)8-27)26-25(33-10-34-26)12(2)24(16)35-13(3)30/h5,15,17-18,21,31H,6-10,27H2,1-4H3/q-1/t15-,17?,18?,21-/m0/s1.
What are the key properties of [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-5-yl] acetate?
[(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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 480.54 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,16S)-13-(aminomethyl)-22-hydroxy-21-methoxy-6,20-dimethyl-8,10-dioxa-14-aza-24-azanidahexacyclo[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 142096710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).