[(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate

About [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate

[(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate (PubChem CID 91408867) has the molecular formula C47H49N3O11S and a molecular weight of 863.99 g/mol. Its IUPAC name is [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate.

Molecular Properties

Compound Name	[(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate
PubChem CID	91408867
Molecular Formula	C47H49N3O11S
Molecular Weight	863.99 g/mol
Exact Mass	863.31
IUPAC Name	[(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate
SMILES	COCOC(=CSCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H]1C2=C3OCOC3=C(C)C(=O)[C@@]2(O)CC2[C@H]3c4c(cc(C)c(OC)c4OCOC)C[C@@H]([C@H](C#N)N21)N3C
InChI	InChI=1S/C47H49N3O11S/c1-25-15-27-16-33-35(18-48)50-34(40(49(33)3)38(27)43(41(25)56-6)59-23-55-5)17-47(53)39(44-42(60-24-61-44)26(2)45(47)51)36(50)19-57-46(52)37(58-22-54-4)21-62-20-32-30-13-9-7-11-28(30)29-12-8-10-14-31(29)32/h7-15,21,32-36,40,53H,16-17,19-20,22-24H2,1-6H3/t33-,34?,35-,36-,40-,47+/m0/s1
InChIKey	QTAKEYPCRNAFIS-RWOREMKISA-N
XLogP	5.63
TPSA	158.48 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	13
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate?

The IUPAC name of [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate (CID 91408867) is [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate.

What is the SMILES notation for [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate?

The canonical SMILES for [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate is COCOC(=CSCC1c2ccccc2-c2ccccc21)C(=O)OC[C@H]1C2=C3OCOC3=C(C)C(=O)[C@@]2(O)CC2[C@H]3c4c(cc(C)c(OC)c4OCOC)C[C@@H]([C@H](C#N)N21)N3C.

What is the InChIKey of [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate?

The InChIKey is QTAKEYPCRNAFIS-RWOREMKISA-N. The full InChI is InChI=1S/C47H49N3O11S/c1-25-15-27-16-33-35(18-48)50-34(40(49(33)3)38(27)43(41(25)56-6)59-23-55-5)17-47(53)39(44-42(60-24-61-44)26(2)45(47)51)36(50)19-57-46(52)37(58-22-54-4)21-62-20-32-30-13-9-7-11-28(30)29-12-8-10-14-31(29)32/h7-15,21,32-36,40,53H,16-17,19-20,22-24H2,1-6H3/t33-,34?,35-,36-,40-,47+/m0/s1.

What are the key properties of [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate?

Where does this data come from?

All data for [(1R,4R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-oxo-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-6,11,18(23),19,21-pentaen-13-yl]methyl 3-(9H-fluoren-9-ylmethylsulfanyl)-2-(methoxymethoxy)prop-2-enoate is sourced from PubChem (CID 91408867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).