(1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile

C26H28N4O4 — CID 11612323

IUPAC(1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(O)c(C)c(OC)c5[nH]cc(c45)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C26H28N4O4/c1-11-6-13-7-15-17(9-27)30-16(22(29(15)3)19(13)24(32)25(11)33-4)8-14-20-18(30)10-28-21(20)26(34-5)12(2)23(14)31/h6,10,15-17,22,28,31-32H,7-8H2,1-5H3/t15-,16-,17-,22-/m0/s1
InChIKeyCHUFAPNMRQBHKH-DOWNOZBLSA-N
MW460.53 g/mol
LogP3.45
Rot. Bonds2

About (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile

(1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile (PubChem CID 11612323) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile.

Molecular Properties

Compound Name(1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile
PubChem CID11612323
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name(1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(O)c(C)c(OC)c5[nH]cc(c45)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C26H28N4O4/c1-11-6-13-7-15-17(9-27)30-16(22(29(15)3)19(13)24(32)25(11)33-4)8-14-20-18(30)10-28-21(20)26(34-5)12(2)23(14)31/h6,10,15-17,22,28,31-32H,7-8H2,1-5H3/t15-,16-,17-,22-/m0/s1
InChIKeyCHUFAPNMRQBHKH-DOWNOZBLSA-N
XLogP3.45
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile with MolForge

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Related Compounds

(2S,13S,15R)-13-ethyl-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-hexaene-15-carbonitrile
CID 58907819
(1R,13S,15R,16S)-13-ethyl-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-hexaene-15-carbonitrile;(1R,13S,15R,16S)-13-ethyl-21-methoxy-22-(methoxymethoxy)-5,6,20,24-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-hexaene-15-carbonitrile
CID 91528821
(13R)-13-[(1,3-dioxoisoindol-2-yl)methyl]-22-hydroxy-5,21-dimethoxy-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-hexaene-15-carbonitrile
CID 59874618
(1R,10R,12R,13S)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile
CID 71020163
(13R,14S)-20-hydroxy-7,19-dimethoxy-6,18,22-trimethyl-5-oxo-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),6,8,16(21),17,19-hexaene-13-carbonitrile
CID 58907812
(1R,2S,10R,12R,13S)-10-(aminomethyl)-19-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaene-12-carbonitrile
CID 132502194
[(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
[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
[(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,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,15R,16R)-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 butanoate
CID 58912464
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 (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile?
The IUPAC name of (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile (CID 11612323) is (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile.
What is the SMILES notation for (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile?
The canonical SMILES for (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3Cc4c(O)c(C)c(OC)c5[nH]cc(c45)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile?
The InChIKey is CHUFAPNMRQBHKH-DOWNOZBLSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-11-6-13-7-15-17(9-27)30-16(22(29(15)3)19(13)24(32)25(11)33-4)8-14-20-18(30)10-28-21(20)26(34-5)12(2)23(14)31/h6,10,15-17,22,28,31-32H,7-8H2,1-5H3/t15-,16-,17-,22-/m0/s1.
What are the key properties of (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile?
(1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13R,14S)-5,20-dihydroxy-7,19-dimethoxy-6,18,22-trimethyl-9,12,22-triazahexacyclo[12.7.1.14,8.02,12.016,21.011,23]tricosa-4(23),5,7,10,16(21),17,19-heptaene-13-carbonitrile is sourced from PubChem (CID 11612323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).