10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one

C20H31NO3 — CID 144537361

IUPAC10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one
SMILESCC12CCCCC1CCC1C2CC(=O)C2(C)C1CCC21OCNO1
InChIInChI=1S/C20H31NO3/c1-18-9-4-3-5-13(18)6-7-14-15-8-10-20(23-12-21-24-20)19(15,2)17(22)11-16(14)18/h13-16,21H,3-12H2,1-2H3
InChIKeyRFHSRDKLWPESOF-UHFFFAOYSA-N
MW333.47 g/mol
LogP3.80
Rot. Bonds

About 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one

10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one (PubChem CID 144537361) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one.

Molecular Properties

Compound Name10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one
PubChem CID144537361
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one
SMILESCC12CCCCC1CCC1C2CC(=O)C2(C)C1CCC21OCNO1
InChIInChI=1S/C20H31NO3/c1-18-9-4-3-5-13(18)6-7-14-15-8-10-20(23-12-21-24-20)19(15,2)17(22)11-16(14)18/h13-16,21H,3-12H2,1-2H3
InChIKeyRFHSRDKLWPESOF-UHFFFAOYSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(4aS,4bR,6aR,10aS,10bS,12aS)-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102116901
(5S,8R,9R,10S,13S,14R,17R)-10,13-dimethyl-16-propan-2-ylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124897288
(8R,9S,10S,13S,14S,17R)-17-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 10626746
acetic acid;(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 175760468
(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 134354077
1,2,4b-trimethyl-3-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-1H-phenanthrene-2-carboxylic acid
CID 130339222
4-[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 91370794
(4R)-4-[(8R,9S,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 152743413
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
CID 22296271

Frequently Asked Questions

What is the IUPAC name of 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one?
The IUPAC name of 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one (CID 144537361) is 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one.
What is the SMILES notation for 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one?
The canonical SMILES for 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one is CC12CCCCC1CCC1C2CC(=O)C2(C)C1CCC21OCNO1.
What is the InChIKey of 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one?
The InChIKey is RFHSRDKLWPESOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-18-9-4-3-5-13(18)6-7-14-15-8-10-20(23-12-21-24-20)19(15,2)17(22)11-16(14)18/h13-16,21H,3-12H2,1-2H3.
What are the key properties of 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one?
10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one has a molecular weight of 333.47 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one is sourced from PubChem (CID 144537361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).