[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate

C39H37F7N4O7 — CID 173467297

IUPAC[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
InChIInChI=1S/C39H37F7N4O7/c1-18-12-21-13-23-25(15-47)50-24(30(49(23)3)28(21)31(52)32(18)54-4)14-22-29(26(50)16-48-27(51)11-10-20-8-6-5-7-9-20)35-34(55-17-56-35)19(2)33(22)57-36(53)37(40,41)38(42,43)39(44,45)46/h5-9,12,23-26,30,52H,10-11,13-14,16-17H2,1-4H3,(H,48,51)/t23-,24?,25+,26+,30-/m1/s1
InChIKeyHMQSNGPNDLEIMV-ZTGRWHEWSA-N
MW806.73 g/mol
LogP6.01
Rot. Bonds9

About [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate

[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 173467297) has the molecular formula C39H37F7N4O7 and a molecular weight of 806.73 g/mol. Its IUPAC name is [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID173467297
Molecular FormulaC39H37F7N4O7
Molecular Weight806.73 g/mol
Exact Mass806.26
IUPAC Name[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5
InChIInChI=1S/C39H37F7N4O7/c1-18-12-21-13-23-25(15-47)50-24(30(49(23)3)28(21)31(52)32(18)54-4)14-22-29(26(50)16-48-27(51)11-10-20-8-6-5-7-9-20)35-34(55-17-56-35)19(2)33(22)57-36(53)37(40,41)38(42,43)39(44,45)46/h5-9,12,23-26,30,52H,10-11,13-14,16-17H2,1-4H3,(H,48,51)/t23-,24?,25+,26+,30-/m1/s1
InChIKeyHMQSNGPNDLEIMV-ZTGRWHEWSA-N
XLogP6.01
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.73
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 173467297) is [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate is COc1c(C)cc2c(c1O)[C@H]1C3Cc4c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C)c5c(c4[C@H](CNC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.
What is the InChIKey of [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HMQSNGPNDLEIMV-ZTGRWHEWSA-N. The full InChI is InChI=1S/C39H37F7N4O7/c1-18-12-21-13-23-25(15-47)50-24(30(49(23)3)28(21)31(52)32(18)54-4)14-22-29(26(50)16-48-27(51)11-10-20-8-6-5-7-9-20)35-34(55-17-56-35)19(2)33(22)57-36(53)37(40,41)38(42,43)39(44,45)46/h5-9,12,23-26,30,52H,10-11,13-14,16-17H2,1-4H3,(H,48,51)/t23-,24?,25+,26+,30-/m1/s1.
What are the key properties of [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 806.73 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,15R,16R)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-13-[(3-phenylpropanoylamino)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] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 173467297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).