[(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate

C26H29NO7 — CID 45484311

IUPAC[(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate
SMILESC[C@@H]1[C@@H](OC(=O)Nc2cccc3ccccc23)C[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C26H29NO7/c1-14-18-11-12-25(3)32-23-26(18,34-33-25)19(15(2)22(28)31-23)13-21(14)30-24(29)27-20-10-6-8-16-7-4-5-9-17(16)20/h4-10,14-15,18-19,21,23H,11-13H2,1-3H3,(H,27,29)/t14-,15+,18-,19-,21-,23+,25-,26+/m0/s1
InChIKeyNZDCEYOTLRSRSG-VUVLSBSRSA-N
MW467.52 g/mol
LogP4.78
Rot. Bonds2

About [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate

[(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate (PubChem CID 45484311) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Name[(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate
PubChem CID45484311
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Name[(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate
SMILESC[C@@H]1[C@@H](OC(=O)Nc2cccc3ccccc23)C[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C26H29NO7/c1-14-18-11-12-25(3)32-23-26(18,34-33-25)19(15(2)22(28)31-23)13-21(14)30-24(29)27-20-10-6-8-16-7-4-5-9-17(16)20/h4-10,14-15,18-19,21,23H,11-13H2,1-3H3,(H,27,29)/t14-,15+,18-,19-,21-,23+,25-,26+/m0/s1
InChIKeyNZDCEYOTLRSRSG-VUVLSBSRSA-N
XLogP4.78
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate with MolForge

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Related Compounds

(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
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CID 102244786
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CID 12814860
[(1R,4S,5S,6R,8S,9R,10S,12R,13R)-10-[(E)-3-(3-chlorophenyl)prop-2-enoyl]oxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 127036210
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CID 10779500
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-naphthalen-1-yloxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 100995246
[(3R,6R)-2,2,6-trimethyl-6-[(4S)-2-sulfanylidene-1,3-dioxolan-4-yl]oxan-3-yl] N-naphthalen-1-ylcarbamate
CID 11304570
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(4-naphthalen-1-ylphenoxy)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
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(1R,4S,5R,8S,9R,12S,13R)-9-[(E)-but-2-enyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
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CID 98137935

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate?
The IUPAC name of [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate (CID 45484311) is [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate.
What is the SMILES notation for [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate?
The canonical SMILES for [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate is C[C@@H]1[C@@H](OC(=O)Nc2cccc3ccccc23)C[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate?
The InChIKey is NZDCEYOTLRSRSG-VUVLSBSRSA-N. The full InChI is InChI=1S/C26H29NO7/c1-14-18-11-12-25(3)32-23-26(18,34-33-25)19(15(2)22(28)31-23)13-21(14)30-24(29)27-20-10-6-8-16-7-4-5-9-17(16)20/h4-10,14-15,18-19,21,23H,11-13H2,1-3H3,(H,27,29)/t14-,15+,18-,19-,21-,23+,25-,26+/m0/s1.
What are the key properties of [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate?
[(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate has a molecular weight of 467.52 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6S,8S,9R,12S,13R)-1,5,9-trimethyl-10-oxo-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-yl] N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 45484311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).