N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide

C25H35NO6S — CID 140678507

IUPACN-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
SMILESC[C@H]1[C@@H](CCC(=O)Nc2cccc(S(C)=O)c2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H35NO6S/c1-15-8-9-20-16(2)21(10-11-22(27)26-17-6-5-7-18(14-17)33(4)28)29-23-25(20)19(15)12-13-24(3,30-23)31-32-25/h5-7,14-16,19-21,23H,8-13H2,1-4H3,(H,26,27)/t15-,16-,19+,20+,21-,23-,24?,25-,33?/m1/s1
InChIKeyPKBIJBJKFNUHDW-OOMTXXQDSA-N
MW477.62 g/mol
LogP4.39
Rot. Bonds5

About N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide

N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide (PubChem CID 140678507) has the molecular formula C25H35NO6S and a molecular weight of 477.62 g/mol. Its IUPAC name is N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide.

Molecular Properties

Compound NameN-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
PubChem CID140678507
Molecular FormulaC25H35NO6S
Molecular Weight477.62 g/mol
Exact Mass477.22
IUPAC NameN-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
SMILESC[C@H]1[C@@H](CCC(=O)Nc2cccc(S(C)=O)c2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C25H35NO6S/c1-15-8-9-20-16(2)21(10-11-22(27)26-17-6-5-7-18(14-17)33(4)28)29-23-25(20)19(15)12-13-24(3,30-23)31-32-25/h5-7,14-16,19-21,23H,8-13H2,1-4H3,(H,26,27)/t15-,16-,19+,20+,21-,23-,24?,25-,33?/m1/s1
InChIKeyPKBIJBJKFNUHDW-OOMTXXQDSA-N
XLogP4.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
CID 118200043
3-[(1R,4S,5R,8S,9R,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[4-[2-[(1R,4S,5R,8S,9R,10S,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]acetyl]phenyl]propan-1-one
CID 171342655
N-(4-fluorophenyl)-3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide;N-[(4-methylphenyl)methyl]-3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide
CID 161331218
3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1-[4-[3-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]piperazin-1-yl]propan-1-one
CID 57384097
1-phenyl-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanone
CID 11079571
1-(4-benzylpiperidin-1-yl)-3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propan-1-one
CID 45487874
methyl (2S)-2-[benzyl-[3-[(1S,4S,5R,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanoyl]amino]-3-sulfanylpropanoate
CID 45487868
(1S,5R,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10448944
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(3-methylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164938700
N-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]oxane-4-carboxamide
CID 166099005
(2S)-1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propan-2-ol
CID 10830002
1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]tetradecan-2-one
CID 11442990

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide?
The IUPAC name of N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide (CID 140678507) is N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide.
What is the SMILES notation for N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide?
The canonical SMILES for N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide is C[C@H]1[C@@H](CCC(=O)Nc2cccc(S(C)=O)c2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide?
The InChIKey is PKBIJBJKFNUHDW-OOMTXXQDSA-N. The full InChI is InChI=1S/C25H35NO6S/c1-15-8-9-20-16(2)21(10-11-22(27)26-17-6-5-7-18(14-17)33(4)28)29-23-25(20)19(15)12-13-24(3,30-23)31-32-25/h5-7,14-16,19-21,23H,8-13H2,1-4H3,(H,26,27)/t15-,16-,19+,20+,21-,23-,24?,25-,33?/m1/s1.
What are the key properties of N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide?
N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide has a molecular weight of 477.62 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylphenyl)-3-[(4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propanamide is sourced from PubChem (CID 140678507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).