[(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate

C28H29N3O8 — CID 11489519

IUPAC[(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(C)=O)N3[C@@H](C#N)[C@@H](C2)N1C
InChIInChI=1S/C28H29N3O8/c1-11-23(33)14-8-17-22-21-15(24(34)12(2)28(38-6)26(21)36)7-16(30(22)4)18(9-29)31(17)19(10-39-13(3)32)20(14)25(35)27(11)37-5/h16-19,22H,7-8,10H2,1-6H3/t16-,17+,18+,19+,22-/m1/s1
InChIKeyNLVLCGZLXXPBHW-NOYKIMNZSA-N
MW535.55 g/mol
LogP0.71
Rot. Bonds4

About [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate

[(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate (PubChem CID 11489519) has the molecular formula C28H29N3O8 and a molecular weight of 535.55 g/mol. Its IUPAC name is [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate
PubChem CID11489519
Molecular FormulaC28H29N3O8
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Name[(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(C)=O)N3[C@@H](C#N)[C@@H](C2)N1C
InChIInChI=1S/C28H29N3O8/c1-11-23(33)14-8-17-22-21-15(24(34)12(2)28(38-6)26(21)36)7-16(30(22)4)18(9-29)31(17)19(10-39-13(3)32)20(14)25(35)27(11)37-5/h16-19,22H,7-8,10H2,1-6H3/t16-,17+,18+,19+,22-/m1/s1
InChIKeyNLVLCGZLXXPBHW-NOYKIMNZSA-N
XLogP0.71
TPSA143.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2S,10R,12R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl propanoate
CID 135625495
(12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl)methyl propanoate
CID 56681025
[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl cyclopentanecarboxylate
CID 45267395
[(1R,2R,10R,12S,13S)-12-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate
CID 11699333
[(1R,2R,10R,12R,13S)-12-cyano-5-hydroxy-18-methoxy-6,17,21-trimethyl-7,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
CID 162934527
[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 3,4,5-trimethoxybenzoate
CID 57385730
N-[[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2,2-dimethoxypropanamide
CID 102008849
[(1R,2S,10R,12R,13S)-5,8-diacetyloxy-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-16,19-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),17-pentaen-10-yl]methyl (Z)-2-methylbut-2-enoate
CID 11158112
N-[[(1R,2S,10R,12R,13R,14S)-12-cyano-14-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
CID 24823689
[(1S,2S,10R,12S,13R)-12-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate
CID 5352101
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate?
The IUPAC name of [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate (CID 11489519) is [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate.
What is the SMILES notation for [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate?
The canonical SMILES for [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate is COC1=C(C)C(=O)C2=C(C1=O)[C@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(C)=O)N3[C@@H](C#N)[C@@H](C2)N1C.
What is the InChIKey of [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate?
The InChIKey is NLVLCGZLXXPBHW-NOYKIMNZSA-N. The full InChI is InChI=1S/C28H29N3O8/c1-11-23(33)14-8-17-22-21-15(24(34)12(2)28(38-6)26(21)36)7-16(30(22)4)18(9-29)31(17)19(10-39-13(3)32)20(14)25(35)27(11)37-5/h16-19,22H,7-8,10H2,1-6H3/t16-,17+,18+,19+,22-/m1/s1.
What are the key properties of [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate?
[(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate has a molecular weight of 535.55 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate is sourced from PubChem (CID 11489519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).