[(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate

About [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate

[(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate (PubChem CID 89127933) has the molecular formula C30H31N3O8 and a molecular weight of 561.59 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate.

Molecular Properties

Compound Name	[(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate
PubChem CID	89127933
Molecular Formula	C30H31N3O8
Molecular Weight	561.59 g/mol
Exact Mass	561.21
IUPAC Name	[(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate
SMILES	COc1c(C)cc2c(c1O)[C@@H]1C3=Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
InChI	InChI=1S/C30H31N3O8/c1-13-7-17-8-19-21(10-31)33-20(25(32(19)5)23(17)26(36)27(13)37-6)9-18-24(22(33)11-38-15(3)34)30-29(39-12-40-30)14(2)28(18)41-16(4)35/h7,9,19,21-22,25,36H,8,11-12H2,1-6H3/t19-,21-,22-,25-/m0/s1
InChIKey	RTYMMQWTOKMYNL-RHQSAMMMSA-N
XLogP	3.44
TPSA	130.79 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	4
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate?

The IUPAC name of [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate (CID 89127933) is [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate.

What is the SMILES notation for [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate?

The canonical SMILES for [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate is COc1c(C)cc2c(c1O)[C@@H]1C3=Cc4c(OC(C)=O)c(C)c5c(c4[C@H](COC(C)=O)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.

What is the InChIKey of [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate?

The InChIKey is RTYMMQWTOKMYNL-RHQSAMMMSA-N. The full InChI is InChI=1S/C30H31N3O8/c1-13-7-17-8-19-21(10-31)33-20(25(32(19)5)23(17)26(36)27(13)37-6)9-18-24(22(33)11-38-15(3)34)30-29(39-12-40-30)14(2)28(18)41-16(4)35/h7,9,19,21-22,25,36H,8,11-12H2,1-6H3/t19-,21-,22-,25-/m0/s1.

What are the key properties of [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate?

[(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate has a molecular weight of 561.59 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,13R,15R,16S)-5-acetyloxy-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-2,4,6,11,18(23),19,21-heptaen-13-yl]methyl acetate is sourced from PubChem (CID 89127933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).