(5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one

C27H45NO4 — CID 135014571

IUPAC(5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one
SMILESCCCCCCCCCCC[C@H]1C[C@@H]2ON3C4C5CCC(C)([C@@H]4OC3[C@@H]2C(=O)O1)C5(C)C
InChIInChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-18-17-20-21(25(29)30-18)24-28(32-20)22-19-15-16-27(4,23(22)31-24)26(19,2)3/h18-24H,5-17H2,1-4H3/t18-,19?,20-,21+,22?,23+,24?,27?/m0/s1
InChIKeyCCUXWGSAVORIIX-TVQFYSAJSA-N
MW447.66 g/mol
LogP6.00
Rot. Bonds10

About (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one

(5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one (PubChem CID 135014571) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one.

Molecular Properties

Compound Name(5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one
PubChem CID135014571
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Name(5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one
SMILESCCCCCCCCCCC[C@H]1C[C@@H]2ON3C4C5CCC(C)([C@@H]4OC3[C@@H]2C(=O)O1)C5(C)C
InChIInChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-18-17-20-21(25(29)30-18)24-28(32-20)22-19-15-16-27(4,23(22)31-24)26(19,2)3/h18-24H,5-17H2,1-4H3/t18-,19?,20-,21+,22?,23+,24?,27?/m0/s1
InChIKeyCCUXWGSAVORIIX-TVQFYSAJSA-N
XLogP6.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one?
The IUPAC name of (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one (CID 135014571) is (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one.
What is the SMILES notation for (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one?
The canonical SMILES for (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one is CCCCCCCCCCC[C@H]1C[C@@H]2ON3C4C5CCC(C)([C@@H]4OC3[C@@H]2C(=O)O1)C5(C)C.
What is the InChIKey of (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one?
The InChIKey is CCUXWGSAVORIIX-TVQFYSAJSA-N. The full InChI is InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-14-18-17-20-21(25(29)30-18)24-28(32-20)22-19-15-16-27(4,23(22)31-24)26(19,2)3/h18-24H,5-17H2,1-4H3/t18-,19?,20-,21+,22?,23+,24?,27?/m0/s1.
What are the key properties of (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one?
(5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one has a molecular weight of 447.66 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,10R,13S)-14,17,17-trimethyl-7-undecyl-4,8,12-trioxa-3-azapentacyclo[12.2.1.02,13.03,11.05,10]heptadecan-9-one is sourced from PubChem (CID 135014571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).