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Androisoxazole

C21H31NO2 — CID 9676

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
SMILESC[C@]12Cc3conc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChIKeyNSYTUNFHWYMMHU-IYRCEVNGSA-N
MW329.48 g/mol
LogP4.38
Rot. Bonds

About Androisoxazole

Androisoxazole (PubChem CID 9676) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol.

Molecular Properties

Compound NameAndroisoxazole
PubChem CID9676
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
SMILESC[C@]12Cc3conc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIInChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChIKeyNSYTUNFHWYMMHU-IYRCEVNGSA-N
XLogP4.38
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

17beta-Hydroxy-androstano[3,2-c]isoxazole
CID 102285892
(3R,5R,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 122452649
(3R,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 122452650
(3R,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-17-(1,2-oxazol-3-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452662
(3R,5S,8S,9S,10R,13S,14S,17S)-10-(methoxymethyl)-3,13-dimethyl-17-(1,2-oxazol-3-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 122452697
(1R,4R,5R,8R,16R,17R,20R,21R,22R)-4,5,9,9,16,23,23-heptamethyl-12,27-dioxa-11-azaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacosa-10,13-diene
CID 70681739
(1R,2S,5S,6S,9S,10R)-6-hydroxy-1,5-dimethyl-14-oxa-13-azapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
CID 127026655
(1S,2R,10R,13R,14R,17S,20R,21R,22R)-17-(hydroxymethyl)-2,4,9,9,13,14-hexamethyl-20-prop-1-en-2-yl-5-oxa-6-azahexacyclo[11.11.0.02,10.03,7.014,22.017,21]tetracosa-3,6-dien-8-one
CID 134132001
17alpha-Methyl-4-androsteno[3,17-diol
CID 6711428

Frequently Asked Questions

What is the IUPAC name of Androisoxazole?
The IUPAC name of Androisoxazole (CID 9676) is (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol.
What is the SMILES notation for Androisoxazole?
The canonical SMILES for Androisoxazole is C[C@]12Cc3conc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.
What is the InChIKey of Androisoxazole?
The InChIKey is NSYTUNFHWYMMHU-IYRCEVNGSA-N. The full InChI is InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1.
What are the key properties of Androisoxazole?
Androisoxazole has a molecular weight of 329.48 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Androisoxazole is sourced from PubChem (CID 9676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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