(3S,9R,15R)-1,7,13-trimethyl-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

C61H68N6O7S2 — CID 155525715

IUPAC(3S,9R,15R)-1,7,13-trimethyl-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)CN(C)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C61H68N6O7S2/c1-43(74-59(2,3)4)55-58(73)67(7)39-53(69)63-50(41-75-60(44-26-14-8-15-27-44,45-28-16-9-17-29-45)46-30-18-10-19-31-46)56(71)65(5)38-52(68)62-51(57(72)66(6)40-54(70)64-55)42-76-61(47-32-20-11-21-33-47,48-34-22-12-23-35-48)49-36-24-13-25-37-49/h8-37,43,50-51,55H,38-42H2,1-7H3,(H,62,68)(H,63,69)(H,64,70)/t43-,50+,51+,55+/m1/s1
InChIKeyUPTIQKROKFLMFH-ZHIAMSQWSA-N
MW1061.38 g/mol
LogP7.48
Rot. Bonds14

About (3S,9R,15R)-1,7,13-trimethyl-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)-1,7,13-trimethyl-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 155525715) has the molecular formula C61H68N6O7S2 and a molecular weight of 1061.38 g/mol. Its IUPAC name is (3S,9R,15R)-1,7,13-trimethyl-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)-1,7,13-trimethyl-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 CID155525715
Molecular FormulaC61H68N6O7S2
Molecular Weight1061.38 g/mol
Exact Mass1060.46
IUPAC Name(3S,9R,15R)-1,7,13-trimethyl-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)CN(C)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CN(C)C1=O
InChIInChI=1S/C61H68N6O7S2/c1-43(74-59(2,3)4)55-58(73)67(7)39-53(69)63-50(41-75-60(44-26-14-8-15-27-44,45-28-16-9-17-29-45)46-30-18-10-19-31-46)56(71)65(5)38-52(68)62-51(57(72)66(6)40-54(70)64-55)42-76-61(47-32-20-11-21-33-47,48-34-22-12-23-35-48)49-36-24-13-25-37-49/h8-37,43,50-51,55H,38-42H2,1-7H3,(H,62,68)(H,63,69)(H,64,70)/t43-,50+,51+,55+/m1/s1
InChIKeyUPTIQKROKFLMFH-ZHIAMSQWSA-N
XLogP7.48
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.38
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,9R,15R)-1,7,13-trimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9R,15R)-1,7,13-trimethyl-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)-1,7,13-trimethyl-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 155525715) is (3S,9R,15R)-1,7,13-trimethyl-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)-1,7,13-trimethyl-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)-1,7,13-trimethyl-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)CN(C)C(=O)[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)CN(C)C1=O.
What is the InChIKey of (3S,9R,15R)-1,7,13-trimethyl-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 UPTIQKROKFLMFH-ZHIAMSQWSA-N. The full InChI is InChI=1S/C61H68N6O7S2/c1-43(74-59(2,3)4)55-58(73)67(7)39-53(69)63-50(41-75-60(44-26-14-8-15-27-44,45-28-16-9-17-29-45)46-30-18-10-19-31-46)56(71)65(5)38-52(68)62-51(57(72)66(6)40-54(70)64-55)42-76-61(47-32-20-11-21-33-47,48-34-22-12-23-35-48)49-36-24-13-25-37-49/h8-37,43,50-51,55H,38-42H2,1-7H3,(H,62,68)(H,63,69)(H,64,70)/t43-,50+,51+,55+/m1/s1.
What are the key properties of (3S,9R,15R)-1,7,13-trimethyl-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)-1,7,13-trimethyl-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 1061.38 g/mol, XLogP of 7.48, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,15R)-1,7,13-trimethyl-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 155525715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).