N-(4-phenylsulfanylphenyl)-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

C30H37NO5S — CID 140678500

IUPACN-(4-phenylsulfanylphenyl)-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)Nc2ccc(Sc3ccccc3)cc2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C30H37NO5S/c1-19-9-14-25-20(2)26(33-28-30(25)24(19)17-18-29(3,34-28)35-36-30)15-16-27(32)31-21-10-12-23(13-11-21)37-22-7-5-4-6-8-22/h4-8,10-13,19-20,24-26,28H,9,14-18H2,1-3H3,(H,31,32)/t19-,20-,24+,25+,26-,28-,29?,30-/m1/s1
InChIKeyPOLPNTQVPGRAEF-UUAXWCBHSA-N
MW523.70 g/mol
LogP6.81
Rot. Bonds6

About N-(4-phenylsulfanylphenyl)-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-(4-phenylsulfanylphenyl)-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 140678500) has the molecular formula C30H37NO5S and a molecular weight of 523.70 g/mol. Its IUPAC name is N-(4-phenylsulfanylphenyl)-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-(4-phenylsulfanylphenyl)-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 CID140678500
Molecular FormulaC30H37NO5S
Molecular Weight523.70 g/mol
Exact Mass523.24
IUPAC NameN-(4-phenylsulfanylphenyl)-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)Nc2ccc(Sc3ccccc3)cc2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C30H37NO5S/c1-19-9-14-25-20(2)26(33-28-30(25)24(19)17-18-29(3,34-28)35-36-30)15-16-27(32)31-21-10-12-23(13-11-21)37-22-7-5-4-6-8-22/h4-8,10-13,19-20,24-26,28H,9,14-18H2,1-3H3,(H,31,32)/t19-,20-,24+,25+,26-,28-,29?,30-/m1/s1
InChIKeyPOLPNTQVPGRAEF-UUAXWCBHSA-N
XLogP6.81
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-phenylsulfanylphenyl)-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
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
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
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-[[(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]sulfanyl]propanamide
CID 71737204
4-[(1S,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]butanoic acid
CID 73349718
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
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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
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N-[(6-methyl-3-pyridinyl)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 87688344
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
methyl 4-[2-hydroxy-3-[(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]-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]methyl]propyl]sulfanylbenzoate
CID 11136479
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[2-[(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]ethylsulfinyl]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
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Frequently Asked Questions

What is the IUPAC name of N-(4-phenylsulfanylphenyl)-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-(4-phenylsulfanylphenyl)-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 140678500) is N-(4-phenylsulfanylphenyl)-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-(4-phenylsulfanylphenyl)-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-(4-phenylsulfanylphenyl)-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)Nc2ccc(Sc3ccccc3)cc2)O[C@@H]2OC3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of N-(4-phenylsulfanylphenyl)-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 POLPNTQVPGRAEF-UUAXWCBHSA-N. The full InChI is InChI=1S/C30H37NO5S/c1-19-9-14-25-20(2)26(33-28-30(25)24(19)17-18-29(3,34-28)35-36-30)15-16-27(32)31-21-10-12-23(13-11-21)37-22-7-5-4-6-8-22/h4-8,10-13,19-20,24-26,28H,9,14-18H2,1-3H3,(H,31,32)/t19-,20-,24+,25+,26-,28-,29?,30-/m1/s1.
What are the key properties of N-(4-phenylsulfanylphenyl)-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-(4-phenylsulfanylphenyl)-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 523.70 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylsulfanylphenyl)-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 140678500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).