[(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C54H62N4O12S — CID 173471038

IUPAC[(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCN1[C@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@H]1[C@H](C#N)N1C2CC2(O)C(=O)C(C)=C3OCOC3=C2[C@@H]1COC(=O)[C@H](CSCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C54H62N4O12S/c1-9-18-57-39-22-32-21-30(2)46(64-8)48(67-28-65-20-19-63-7)43(32)45(57)40-23-54(62)44(49-47(68-29-69-49)31(3)50(54)59)42(58(40)41(39)24-55)25-66-51(60)38(56-52(61)70-53(4,5)6)27-71-26-37-35-16-12-10-14-33(35)34-15-11-13-17-36(34)37/h9-17,21,37-42,45,62H,1,18-20,22-23,25-29H2,2-8H3,(H,56,61)/t38-,39-,40?,41-,42-,45+,54?/m0/s1
InChIKeyDYHHHNHDDHUESC-ZKWALYNZSA-N
MW991.17 g/mol
LogP6.63
Rot. Bonds17

About [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 173471038) has the molecular formula C54H62N4O12S and a molecular weight of 991.17 g/mol. Its IUPAC name is [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID173471038
Molecular FormulaC54H62N4O12S
Molecular Weight991.17 g/mol
Exact Mass990.41
IUPAC Name[(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCN1[C@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@H]1[C@H](C#N)N1C2CC2(O)C(=O)C(C)=C3OCOC3=C2[C@@H]1COC(=O)[C@H](CSCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C54H62N4O12S/c1-9-18-57-39-22-32-21-30(2)46(64-8)48(67-28-65-20-19-63-7)43(32)45(57)40-23-54(62)44(49-47(68-29-69-49)31(3)50(54)59)42(58(40)41(39)24-55)25-66-51(60)38(56-52(61)70-53(4,5)6)27-71-26-37-35-16-12-10-14-33(35)34-15-11-13-17-36(34)37/h9-17,21,37-42,45,62H,1,18-20,22-23,25-29H2,2-8H3,(H,56,61)/t38-,39-,40?,41-,42-,45+,54?/m0/s1
InChIKeyDYHHHNHDDHUESC-ZKWALYNZSA-N
XLogP6.63
TPSA187.58 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.17
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 173471038) is [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCN1[C@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@H]1[C@H](C#N)N1C2CC2(O)C(=O)C(C)=C3OCOC3=C2[C@@H]1COC(=O)[C@H](CSCC1c2ccccc2-c2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is DYHHHNHDDHUESC-ZKWALYNZSA-N. The full InChI is InChI=1S/C54H62N4O12S/c1-9-18-57-39-22-32-21-30(2)46(64-8)48(67-28-65-20-19-63-7)43(32)45(57)40-23-54(62)44(49-47(68-29-69-49)31(3)50(54)59)42(58(40)41(39)24-55)25-66-51(60)38(56-52(61)70-53(4,5)6)27-71-26-37-35-16-12-10-14-33(35)34-15-11-13-17-36(34)37/h9-17,21,37-42,45,62H,1,18-20,22-23,25-29H2,2-8H3,(H,56,61)/t38-,39-,40?,41-,42-,45+,54?/m0/s1.
What are the key properties of [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 991.17 g/mol, XLogP of 6.63, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-6,20-dimethyl-5-oxo-24-prop-2-enyl-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 (2R)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 173471038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).