tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate

C50H56N4O8S — CID 59788530

About tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate

tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate (PubChem CID 59788530) has the molecular formula C50H56N4O8S and a molecular weight of 873.08 g/mol. Its IUPAC name is tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate
• PubChem CID: 59788530
• Molecular Formula: C50H56N4O8S
• Molecular Weight: 873.08 g/mol
• Exact Mass: 872.38
• IUPAC Name: tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate
• SMILES: C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H]([C@H](C#N)N1[C@H]3COC(CSCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)N4C)OCO2
• InChI: InChI=1S/C50H56N4O8S/c1-9-18-58-46-28(3)47-48(61-26-60-47)42-34(46)21-37-43-41-29(19-27(2)45(57-8)44(41)55)20-36(53(43)7)38(22-51)54(37)39(42)23-59-40(52-49(56)62-50(4,5)6)25-63-24-35-32-16-12-10-14-30(32)31-15-11-13-17-33(31)35/h9-17,19,35-40,43,55H,1,18,20-21,23-26H2,2-8H3,(H,52,56)/t36-,37?,38-,39-,40?,43-/m0/s1
• InChIKey: GLCZJDMTBRJHFU-GYJOKCDJSA-N
• XLogP: 8.50
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.08
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate (CID 59788530) is tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate is C=CCOc1c(C)c2c(c3c1CC1[C@H]4c5c(cc(C)c(OC)c5O)C[C@@H]([C@H](C#N)N1[C@H]3COC(CSCC1c3ccccc3-c3ccccc31)NC(=O)OC(C)(C)C)N4C)OCO2.

What is the InChIKey of tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate?

The InChIKey is GLCZJDMTBRJHFU-GYJOKCDJSA-N. The full InChI is InChI=1S/C50H56N4O8S/c1-9-18-58-46-28(3)47-48(61-26-60-47)42-34(46)21-37-43-41-29(19-27(2)45(57-8)44(41)55)20-36(53(43)7)38(22-51)54(37)39(42)23-59-40(52-49(56)62-50(4,5)6)25-63-24-35-32-16-12-10-14-30(32)31-15-11-13-17-33(31)35/h9-17,19,35-40,43,55H,1,18,20-21,23-26H2,2-8H3,(H,52,56)/t36-,37?,38-,39-,40?,43-/m0/s1.

What are the key properties of tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate?

tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate has a molecular weight of 873.08 g/mol, XLogP of 8.50, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(1R,13R,15R,16S)-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-5-prop-2-enoxy-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-13-yl]methoxy]-2-(9H-fluoren-9-ylmethylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 59788530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).