(1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile

C27H29N3O6 — CID 163565606

IUPAC(1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile
SMILESC=CCOc1c(C)c2c(c3c1CC1[C@@H]4N[C@@H](Cc5cc(C)c(O)c(O)c54)[C@H](C#N)N1[C@H]3CO)OCO2
InChIInChI=1S/C27H29N3O6/c1-4-5-34-25-13(3)26-27(36-11-35-26)21-15(25)8-17-22-20-14(6-12(2)23(32)24(20)33)7-16(29-22)18(9-28)30(17)19(21)10-31/h4,6,16-19,22,29,31-33H,1,5,7-8,10-11H2,2-3H3/t16-,17?,18-,19-,22-/m0/s1
InChIKeyXKSVLCHKDGQFMU-FONSMPKGSA-N
MW491.54 g/mol
LogP2.43
Rot. Bonds4

About (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile

(1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile (PubChem CID 163565606) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile.

Molecular Properties

Compound Name(1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile
PubChem CID163565606
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name(1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile
SMILESC=CCOc1c(C)c2c(c3c1CC1[C@@H]4N[C@@H](Cc5cc(C)c(O)c(O)c54)[C@H](C#N)N1[C@H]3CO)OCO2
InChIInChI=1S/C27H29N3O6/c1-4-5-34-25-13(3)26-27(36-11-35-26)21-15(25)8-17-22-20-14(6-12(2)23(32)24(20)33)7-16(29-22)18(9-28)30(17)19(21)10-31/h4,6,16-19,22,29,31-33H,1,5,7-8,10-11H2,2-3H3/t16-,17?,18-,19-,22-/m0/s1
InChIKeyXKSVLCHKDGQFMU-FONSMPKGSA-N
XLogP2.43
TPSA127.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,13R,15R,16R)-22-hydroxy-13-(hydroxymethyl)-21-methoxy-6,20-dimethyl-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-hexaene-15-carbonitrile
CID 173496488
(1S,13R,15R)-22-hydroxy-21-methoxy-6,20-dimethyl-13-(methylaminomethyl)-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-hexaene-15-carbonitrile
CID 173496496
(1R,13R,15R,16R)-13-(hydroxymethyl)-21-methoxy-6,20,22,24-tetramethyl-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-hexaene-15-carbonitrile
CID 58912587
(1R,13S,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-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-hexaene-15-carbonitrile;(1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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-hexaene-15-carbonitrile
CID 91106102
(1R,13R,15R,16S)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-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-hexaene-15-carbonitrile
CID 59420344
[(1S,13R,15R,16R)-13-[[[(2S)-2-aminopropanoyl]amino]methyl]-15-cyano-22-hydroxy-21-methoxy-6,20-dimethyl-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] ethyl carbonate
CID 173496432
(1S,2S,13R,15R,16R)-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-13-(tritiooxymethyl)-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-hexaene-15-carbonitrile
CID 90820504
(1R,13R,16S)-13-(aminomethyl)-21-methoxy-22-(methoxymethoxy)-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-hexaene-15-carbonitrile
CID 54226127
(1R,13R,16S)-13-(hydroxymethyl)-21-methoxy-22-(methoxymethoxy)-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-hexaene-15-carbonitrile;(1R,13R,16S)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-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-hexaene-15-carbonitrile;2-methoxyprop-1-ene
CID 159261653
(2S,13R,15R)-21-methoxy-22-(methoxymethoxy)-13-(2-methoxypropan-2-yloxymethyl)-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-hexaene-15-carbonitrile
CID 90820609
(2R,14R)-14-(dimethylamino)-2-(hydroxymethyl)-17-methoxy-9,18-dimethyl-10-prop-2-enoxy-5,7-dioxa-1-azapentacyclo[11.9.0.03,11.04,8.015,20]docosa-3,8,10,15(20),16,18-hexaen-16-ol
CID 142096650
(1S,13R,15R,16R)-13-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-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-hexaene-15-carbonitrile
CID 173471023

Frequently Asked Questions

What is the IUPAC name of (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile?
The IUPAC name of (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile (CID 163565606) is (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile.
What is the SMILES notation for (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile?
The canonical SMILES for (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile is C=CCOc1c(C)c2c(c3c1CC1[C@@H]4N[C@@H](Cc5cc(C)c(O)c(O)c54)[C@H](C#N)N1[C@H]3CO)OCO2.
What is the InChIKey of (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile?
The InChIKey is XKSVLCHKDGQFMU-FONSMPKGSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-4-5-34-25-13(3)26-27(36-11-35-26)21-15(25)8-17-22-20-14(6-12(2)23(32)24(20)33)7-16(29-22)18(9-28)30(17)19(21)10-31/h4,6,16-19,22,29,31-33H,1,5,7-8,10-11H2,2-3H3/t16-,17?,18-,19-,22-/m0/s1.
What are the key properties of (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile?
(1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile has a molecular weight of 491.54 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,15R,16S)-21,22-dihydroxy-13-(hydroxymethyl)-6,20-dimethyl-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-hexaene-15-carbonitrile is sourced from PubChem (CID 163565606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).