3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

C22H29NO3 — CID 2825536

IUPAC3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
SMILESCC12CCC(=NO)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1
InChIInChI=1S/C22H29NO3/c1-20-9-5-15(23-25)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)26-22/h3-4,13,16-18,25H,5-12H2,1-2H3
InChIKeyFAUVATKYVLFXAC-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.63
Rot. Bonds

About 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one (PubChem CID 2825536) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one.

Molecular Properties

Compound Name3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
PubChem CID2825536
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
SMILESCC12CCC(=NO)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1
InChIInChI=1S/C22H29NO3/c1-20-9-5-15(23-25)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)26-22/h3-4,13,16-18,25H,5-12H2,1-2H3
InChIKeyFAUVATKYVLFXAC-UHFFFAOYSA-N
XLogP4.63
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
(3S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11873417
(3R,8R,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 99565966
10,13-dimethylspiro[9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 13424703
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 11875981
(8S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
CID 91373883
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(5S,7'S)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 71120020
(1'R,5S,7'S,11'R)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 51012228
(3Z,10R,13S,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 17376390
(3Z,8S,9R,10R,13S,14R,17R)-17-ethanehydrazonoyl-3-hydrazinylidene-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 51851991
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The IUPAC name of 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one (CID 2825536) is 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one.
What is the SMILES notation for 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The canonical SMILES for 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one is CC12CCC(=NO)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1.
What is the InChIKey of 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The InChIKey is FAUVATKYVLFXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-20-9-5-15(23-25)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)26-22/h3-4,13,16-18,25H,5-12H2,1-2H3.
What are the key properties of 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one has a molecular weight of 355.48 g/mol, XLogP of 4.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one is sourced from PubChem (CID 2825536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).