(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one

C28H33NO2 — CID 101177320

IUPAC(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3C(c4ccccc4)c4ccccc4C[C@H]3C(=O)N1C2(C)C
InChIInChI=1S/C28H33NO2/c1-17-13-14-22-23(15-17)31-27-25-21(26(30)29(27)28(22,2)3)16-19-11-7-8-12-20(19)24(25)18-9-5-4-6-10-18/h4-12,17,21-25,27H,13-16H2,1-3H3/t17-,21-,22-,23-,24?,25+,27+/m1/s1
InChIKeyNNEXEHCDVCLMRI-RIDJMRGRSA-N
MW415.58 g/mol
LogP5.39
Rot. Bonds1

About (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one

(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one (PubChem CID 101177320) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one.

Molecular Properties

Compound Name(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
PubChem CID101177320
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Name(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3C(c4ccccc4)c4ccccc4C[C@H]3C(=O)N1C2(C)C
InChIInChI=1S/C28H33NO2/c1-17-13-14-22-23(15-17)31-27-25-21(26(30)29(27)28(22,2)3)16-19-11-7-8-12-20(19)24(25)18-9-5-4-6-10-18/h4-12,17,21-25,27H,13-16H2,1-3H3/t17-,21-,22-,23-,24?,25+,27+/m1/s1
InChIKeyNNEXEHCDVCLMRI-RIDJMRGRSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one with MolForge

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Related Compounds

(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(1R,2S,4R,6R,9S,13R)-17-methoxy-6,10,10-trimethyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15(20),16,18-trien-12-one
CID 11143154
(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098058
(3S,6R,8R,10S,11S,14S)-2,2,6,11-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 101253321
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098050
(1R,3S,4R,5S,9S,12R)-4-ethenyl-5,8,8,12-tetramethyl-2-oxa-7-azatricyclo[7.4.0.03,7]tridecan-6-one
CID 11346462
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(3aS,4S,9aR)-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1,3-dione
CID 101045101
(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane
CID 11844861
(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
CID 10690214
(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 102272059

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The IUPAC name of (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one (CID 101177320) is (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one.
What is the SMILES notation for (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The canonical SMILES for (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@@H]3C(c4ccccc4)c4ccccc4C[C@H]3C(=O)N1C2(C)C.
What is the InChIKey of (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
The InChIKey is NNEXEHCDVCLMRI-RIDJMRGRSA-N. The full InChI is InChI=1S/C28H33NO2/c1-17-13-14-22-23(15-17)31-27-25-21(26(30)29(27)28(22,2)3)16-19-11-7-8-12-20(19)24(25)18-9-5-4-6-10-18/h4-12,17,21-25,27H,13-16H2,1-3H3/t17-,21-,22-,23-,24?,25+,27+/m1/s1.
What are the key properties of (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one?
(1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one has a molecular weight of 415.58 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,9S,13R)-6,10,10-trimethyl-21-phenyl-3-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-15,17,19-trien-12-one is sourced from PubChem (CID 101177320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).