(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one

C26H35NO2 — CID 53311151

IUPAC(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESCCc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)OCC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C26H35NO2/c1-4-17-13-18(16-27-15-17)21-7-8-22-20-6-5-19-14-24(28)29-12-11-25(19,2)23(20)9-10-26(21,22)3/h7,13,15-16,19-20,22-23H,4-6,8-12,14H2,1-3H3/t19-,20-,22-,23-,25-,26+/m0/s1
InChIKeyNPHGBQBPAFEXLO-TZKZFTRPSA-N
MW393.57 g/mol
LogP5.83
Rot. Bonds2

About (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one

(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (PubChem CID 53311151) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.

Molecular Properties

Compound Name(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
PubChem CID53311151
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESCCc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)OCC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C26H35NO2/c1-4-17-13-18(16-27-15-17)21-7-8-22-20-6-5-19-14-24(28)29-12-11-25(19,2)23(20)9-10-26(21,22)3/h7,13,15-16,19-20,22-23H,4-6,8-12,14H2,1-3H3/t19-,20-,22-,23-,25-,26+/m0/s1
InChIKeyNPHGBQBPAFEXLO-TZKZFTRPSA-N
XLogP5.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one with MolForge

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Related Compounds

(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53312170
2,16-dimethyl-15-(5-methyl-3-pyridinyl)-5-oxa-7-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 123238411
(1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 58356550
3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine
CID 134149073
3-[(2S,8S,11R,12S,16S)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-15-yl]pyridine
CID 57387680
2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 76731993
(1S,2R,11S,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53312007
N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide
CID 77405395
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
2,16-dimethyl-15-(6-methylpyrazin-2-yl)-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 76732030
(10S,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146157849
3-(2,16-dimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadec-14-enyl)pyridine
CID 76533728

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The IUPAC name of (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (CID 53311151) is (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.
What is the SMILES notation for (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The canonical SMILES for (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is CCc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)OCC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The InChIKey is NPHGBQBPAFEXLO-TZKZFTRPSA-N. The full InChI is InChI=1S/C26H35NO2/c1-4-17-13-18(16-27-15-17)21-7-8-22-20-6-5-19-14-24(28)29-12-11-25(19,2)23(20)9-10-26(21,22)3/h7,13,15-16,19-20,22-23H,4-6,8-12,14H2,1-3H3/t19-,20-,22-,23-,25-,26+/m0/s1.
What are the key properties of (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one has a molecular weight of 393.57 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is sourced from PubChem (CID 53311151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).