[(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate

About [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate

[(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate (PubChem CID 89248649) has the molecular formula C32H39N3O8 and a molecular weight of 593.68 g/mol. Its IUPAC name is [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate.

Molecular Properties

Compound Name	[(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate
PubChem CID	89248649
Molecular Formula	C32H39N3O8
Molecular Weight	593.68 g/mol
Exact Mass	593.27
IUPAC Name	[(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate
SMILES	CCCC(=O)OC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2C3c4c(cc(C)c(OC)c4OCOC)CC([C@H](C#N)N21)N3C
InChI	InChI=1S/C32H39N3O8/c1-7-8-24(36)40-13-23-26-19(28(37)17(3)30-32(26)43-15-42-30)11-21-27-25-18(10-20(34(27)4)22(12-33)35(21)23)9-16(2)29(39-6)31(25)41-14-38-5/h9,20-23,27,37H,7-8,10-11,13-15H2,1-6H3/t20?,21?,22-,23-,27?/m0/s1
InChIKey	ZFUCKHDUIUSEEA-JVLAGOFGSA-N
XLogP	3.84
TPSA	122.95 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate?

The IUPAC name of [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate (CID 89248649) is [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate.

What is the SMILES notation for [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate?

The canonical SMILES for [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate is CCCC(=O)OC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2C3c4c(cc(C)c(OC)c4OCOC)CC([C@H](C#N)N21)N3C.

What is the InChIKey of [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate?

The InChIKey is ZFUCKHDUIUSEEA-JVLAGOFGSA-N. The full InChI is InChI=1S/C32H39N3O8/c1-7-8-24(36)40-13-23-26-19(28(37)17(3)30-32(26)43-15-42-30)11-21-27-25-18(10-20(34(27)4)22(12-33)35(21)23)9-16(2)29(39-6)31(25)41-14-38-5/h9,20-23,27,37H,7-8,10-11,13-15H2,1-6H3/t20?,21?,22-,23-,27?/m0/s1.

What are the key properties of [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate?

[(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate has a molecular weight of 593.68 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-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]methyl butanoate is sourced from PubChem (CID 89248649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).