(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C20H26O3 — CID 6546062

IUPAC(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CCC2=O)CC1(CC4)OCCO1
InChIInChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17-,19+/m1/s1
InChIKeyXUOQKQRMICQUQC-LMMKCTJWSA-N
MW314.43 g/mol
LogP3.94
Rot. Bonds

About (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 6546062) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID6546062
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CCC2=O)CC1(CC4)OCCO1
InChIInChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17-,19+/m1/s1
InChIKeyXUOQKQRMICQUQC-LMMKCTJWSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

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Related Compounds

(8S,13R,14S)-13-ethenylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 163619970
(8S,13S,14S)-13,17,17-trimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 174178214
13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 77389582
1-[(13S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 71011535
(8R,13S,14R)-13-methyl-1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 125035708
(8S,13S,14S,17S)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-carbonitrile
CID 18397127
(8'S,13'S,14'S)-16'-(dimethylaminomethylidene)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 70400581
(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 134267756
(8S,13S,14S,17R)-17-(3-methoxypropyl)-13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 174178222
(4'aS,4'bS,12'aS)-1'-(methoxymethyl)-12'a-methylspiro[1,3-dioxolane-2,8'-3,4,4a,4b,5,6,7,9,10,12-decahydro-2H-chrysene]-1'-ol
CID 68819273
methyl (1S,2S)-2-methyl-1-(2-oxoethyl)spiro[1,3,5,6,8,9,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-2-carboxylate
CID 88927889
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 6546062) is (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C[C@]12CC=C3C4=C(CC[C@H]3[C@H]1CCC2=O)CC1(CC4)OCCO1.
What is the InChIKey of (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is XUOQKQRMICQUQC-LMMKCTJWSA-N. The full InChI is InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17-,19+/m1/s1.
What are the key properties of (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 314.43 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 6546062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).