(6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone

C62H59N5O6S2 — CID 58257068

IUPAC(6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone
SMILESO=C1C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)CNC(=O)C2(CC2)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2cccnc2)N1
InChIInChI=1S/C62H59N5O6S2/c68-55-41-52(35-19-20-39-74-61(46-23-7-1-8-24-46,47-25-9-2-10-26-47)48-27-11-3-12-28-48)73-56(69)43-64-59(72)60(36-37-60)67-58(71)54(66-57(70)53(65-55)40-45-22-21-38-63-42-45)44-75-62(49-29-13-4-14-30-49,50-31-15-5-16-32-50)51-33-17-6-18-34-51/h1-19,21-35,38,42,52-54H,20,36-37,39-41,43-44H2,(H,64,72)(H,65,68)(H,66,70)(H,67,71)/b35-19+/t52-,53-,54-/m1/s1
InChIKeyCCDGLXKVPIQHHN-WPIOKLFVSA-N
MW1034.32 g/mol
LogP9.07
Rot. Bonds16

About (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone

(6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone (PubChem CID 58257068) has the molecular formula C62H59N5O6S2 and a molecular weight of 1034.32 g/mol. Its IUPAC name is (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone.

Molecular Properties

Compound Name(6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone
PubChem CID58257068
Molecular FormulaC62H59N5O6S2
Molecular Weight1034.32 g/mol
Exact Mass1033.39
IUPAC Name(6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone
SMILESO=C1C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)CNC(=O)C2(CC2)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2cccnc2)N1
InChIInChI=1S/C62H59N5O6S2/c68-55-41-52(35-19-20-39-74-61(46-23-7-1-8-24-46,47-25-9-2-10-26-47)48-27-11-3-12-28-48)73-56(69)43-64-59(72)60(36-37-60)67-58(71)54(66-57(70)53(65-55)40-45-22-21-38-63-42-45)44-75-62(49-29-13-4-14-30-49,50-31-15-5-16-32-50)51-33-17-6-18-34-51/h1-19,21-35,38,42,52-54H,20,36-37,39-41,43-44H2,(H,64,72)(H,65,68)(H,66,70)(H,67,71)/b35-19+/t52-,53-,54-/m1/s1
InChIKeyCCDGLXKVPIQHHN-WPIOKLFVSA-N
XLogP9.07
TPSA155.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.32
LogP ≤ 59.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone?
The IUPAC name of (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone (CID 58257068) is (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone.
What is the SMILES notation for (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone?
The canonical SMILES for (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone is O=C1C[C@@H](/C=C/CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)OC(=O)CNC(=O)C2(CC2)NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2cccnc2)N1.
What is the InChIKey of (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone?
The InChIKey is CCDGLXKVPIQHHN-WPIOKLFVSA-N. The full InChI is InChI=1S/C62H59N5O6S2/c68-55-41-52(35-19-20-39-74-61(46-23-7-1-8-24-46,47-25-9-2-10-26-47)48-27-11-3-12-28-48)73-56(69)43-64-59(72)60(36-37-60)67-58(71)54(66-57(70)53(65-55)40-45-22-21-38-63-42-45)44-75-62(49-29-13-4-14-30-49,50-31-15-5-16-32-50)51-33-17-6-18-34-51/h1-19,21-35,38,42,52-54H,20,36-37,39-41,43-44H2,(H,64,72)(H,65,68)(H,66,70)(H,67,71)/b35-19+/t52-,53-,54-/m1/s1.
What are the key properties of (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone?
(6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone has a molecular weight of 1034.32 g/mol, XLogP of 9.07, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R,13S)-9-(pyridin-3-ylmethyl)-13-[(E)-4-tritylsulfanylbut-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone is sourced from PubChem (CID 58257068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).