(3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C60H66N6O7S2 — CID 155542917

IUPAC(3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC[C@@H](OC(C)(C)C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CNC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C60H66N6O7S2/c1-42(73-58(2,3)4)54-57(72)66(6)38-52(68)62-49(40-74-59(43-25-13-7-14-26-43,44-27-15-8-16-28-44)45-29-17-9-18-30-45)55(70)61-37-51(67)63-50(56(71)65(5)39-53(69)64-54)41-75-60(46-31-19-10-20-32-46,47-33-21-11-22-34-47)48-35-23-12-24-36-48/h7-36,42,49-50,54H,37-41H2,1-6H3,(H,61,70)(H,62,68)(H,63,67)(H,64,69)/t42-,49+,50+,54+/m1/s1
InChIKeyLKUCOUGANWRCPL-GSQDCTRGSA-N
MW1047.36 g/mol
LogP7.14
Rot. Bonds14

About (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 155542917) has the molecular formula C60H66N6O7S2 and a molecular weight of 1047.36 g/mol. Its IUPAC name is (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID155542917
Molecular FormulaC60H66N6O7S2
Molecular Weight1047.36 g/mol
Exact Mass1046.44
IUPAC Name(3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC[C@@H](OC(C)(C)C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CNC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C60H66N6O7S2/c1-42(73-58(2,3)4)54-57(72)66(6)38-52(68)62-49(40-74-59(43-25-13-7-14-26-43,44-27-15-8-16-28-44)45-29-17-9-18-30-45)55(70)61-37-51(67)63-50(56(71)65(5)39-53(69)64-54)41-75-60(46-31-19-10-20-32-46,47-33-21-11-22-34-47)48-35-23-12-24-36-48/h7-36,42,49-50,54H,37-41H2,1-6H3,(H,61,70)(H,62,68)(H,63,67)(H,64,69)/t42-,49+,50+,54+/m1/s1
InChIKeyLKUCOUGANWRCPL-GSQDCTRGSA-N
XLogP7.14
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.36
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 155542917) is (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is C[C@@H](OC(C)(C)C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CNC(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CN(C)C1=O.
What is the InChIKey of (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is LKUCOUGANWRCPL-GSQDCTRGSA-N. The full InChI is InChI=1S/C60H66N6O7S2/c1-42(73-58(2,3)4)54-57(72)66(6)38-52(68)62-49(40-74-59(43-25-13-7-14-26-43,44-27-15-8-16-28-44)45-29-17-9-18-30-45)55(70)61-37-51(67)63-50(56(71)65(5)39-53(69)64-54)41-75-60(46-31-19-10-20-32-46,47-33-21-11-22-34-47)48-35-23-12-24-36-48/h7-36,42,49-50,54H,37-41H2,1-6H3,(H,61,70)(H,62,68)(H,63,67)(H,64,69)/t42-,49+,50+,54+/m1/s1.
What are the key properties of (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 1047.36 g/mol, XLogP of 7.14, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,15R)-1,7-dimethyl-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9,15-bis(tritylsulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 155542917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).