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

C20H24O3 — CID 58952632

IUPAC(13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12C=CC3=C4CCC5(C=C4CCC3C1CCC2=O)OCCO5
InChIInChI=1S/C20H24O3/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/h6,8,12,16-17H,2-5,7,9-11H2,1H3/t16?,17?,19-/m0/s1
InChIKeyPRVVIOBCXFOZOC-TVPLGVNVSA-N
MW312.41 g/mol
LogP3.71
Rot. Bonds

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

(13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 58952632) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID58952632
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12C=CC3=C4CCC5(C=C4CCC3C1CCC2=O)OCCO5
InChIInChI=1S/C20H24O3/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/h6,8,12,16-17H,2-5,7,9-11H2,1H3/t16?,17?,19-/m0/s1
InChIKeyPRVVIOBCXFOZOC-TVPLGVNVSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 58952632) is (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C[C@]12C=CC3=C4CCC5(C=C4CCC3C1CCC2=O)OCCO5.
What is the InChIKey of (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is PRVVIOBCXFOZOC-TVPLGVNVSA-N. The full InChI is InChI=1S/C20H24O3/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/h6,8,12,16-17H,2-5,7,9-11H2,1H3/t16?,17?,19-/m0/s1.
What are the key properties of (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 312.41 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 58952632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).