(3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one

C28H33NO2 — CID 11069736

IUPAC(3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3[C@H](CC3(c3ccccc3)c3ccccc3)C(=O)N1C2(C)C
InChIInChI=1S/C28H33NO2/c1-18-14-15-22-23(16-18)31-26-24-21(25(30)29(26)27(22,2)3)17-28(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-24,26H,14-17H2,1-3H3/t18-,21+,22-,23-,24-,26+/m1/s1
InChIKeyNDHMRZGGDQNOHI-XZJIJYCRSA-N
MW415.58 g/mol
LogP5.39
Rot. Bonds2

About (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one

(3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one (PubChem CID 11069736) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one.

Molecular Properties

Compound Name(3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
PubChem CID11069736
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3[C@H](CC3(c3ccccc3)c3ccccc3)C(=O)N1C2(C)C
InChIInChI=1S/C28H33NO2/c1-18-14-15-22-23(16-18)31-26-24-21(25(30)29(26)27(22,2)3)17-28(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-24,26H,14-17H2,1-3H3/t18-,21+,22-,23-,24-,26+/m1/s1
InChIKeyNDHMRZGGDQNOHI-XZJIJYCRSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The IUPAC name of (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one (CID 11069736) is (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one.
What is the SMILES notation for (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The canonical SMILES for (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H]3[C@H](CC3(c3ccccc3)c3ccccc3)C(=O)N1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
The InChIKey is NDHMRZGGDQNOHI-XZJIJYCRSA-N. The full InChI is InChI=1S/C28H33NO2/c1-18-14-15-22-23(16-18)31-26-24-21(25(30)29(26)27(22,2)3)17-28(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,18,21-24,26H,14-17H2,1-3H3/t18-,21+,22-,23-,24-,26+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one?
(3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one has a molecular weight of 415.58 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11S,14S)-2,2,6-trimethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one is sourced from PubChem (CID 11069736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).