[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 89240217) has the molecular formula C52H60N4O12S and a molecular weight of 965.13 g/mol. Its IUPAC name is [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name	[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID	89240217
Molecular Formula	C52H60N4O12S
Molecular Weight	965.13 g/mol
Exact Mass	964.39
IUPAC Name	[(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES	COCCOCOc1c(OC)c(C)cc2c1[C@@H]1C3CC4(O)C(=O)C(C)=C5OCOC5=C4[C@H](COC(=O)[C@@H](CSCC4c5ccccc5-c5ccccc54)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C
InChI	InChI=1S/C52H60N4O12S/c1-28-19-30-20-37-39(22-53)56-38(43(55(37)6)41(30)46(44(28)62-8)65-26-63-18-17-61-7)21-52(60)42(47-45(66-27-67-47)29(2)48(52)57)40(56)23-64-49(58)36(54-50(59)68-51(3,4)5)25-69-24-35-33-15-11-9-13-31(33)32-14-10-12-16-34(32)35/h9-16,19,35-40,43,60H,17-18,20-21,23-27H2,1-8H3,(H,54,59)/t36-,37+,38?,39+,40+,43+,52?/m1/s1
InChIKey	NTEJWPWAZSEMMA-SQYLYLKJSA-N
XLogP	6.08
TPSA	187.58 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	15
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.13
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-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 [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 89240217) is [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COCCOCOc1c(OC)c(C)cc2c1[C@@H]1C3CC4(O)C(=O)C(C)=C5OCOC5=C4[C@H](COC(=O)[C@@H](CSCC4c5ccccc5-c5ccccc54)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C.

What is the InChIKey of [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is NTEJWPWAZSEMMA-SQYLYLKJSA-N. The full InChI is InChI=1S/C52H60N4O12S/c1-28-19-30-20-37-39(22-53)56-38(43(55(37)6)41(30)46(44(28)62-8)65-26-63-18-17-61-7)21-52(60)42(47-45(66-27-67-47)29(2)48(52)57)40(56)23-64-49(58)36(54-50(59)68-51(3,4)5)25-69-24-35-33-15-11-9-13-31(33)32-14-10-12-16-34(32)35/h9-16,19,35-40,43,60H,17-18,20-21,23-27H2,1-8H3,(H,54,59)/t36-,37+,38?,39+,40+,43+,52?/m1/s1.

What are the key properties of [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

Where does this data come from?

All data for [(1R,13R,15R,16S)-15-cyano-4-hydroxy-21-methoxy-22-(2-methoxyethoxymethoxy)-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 (2S)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 89240217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).