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

C28H32O3S — CID 72190496

IUPAC17-[2-(benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCC12CC=C3C(C1CCC2=C=CS(=O)C4=CC=CC=C4)CCC5=C3CCC6(C5)OCCO6
InChIInChI=1S/C28H32O3S/c1-27-14-11-24-23-12-15-28(30-16-17-31-28)19-20(23)7-9-25(24)26(27)10-8-21(27)13-18-32(29)22-5-3-2-4-6-22/h2-6,11,18,25-26H,7-10,12,14-17,19H2,1H3
InChIKeyMMTZMSYIRLXDLW-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.20
Rot. Bonds2

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

17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (PubChem CID 72190496) has the molecular formula C28H32O3S and a molecular weight of 448.60 g/mol. Its IUPAC name is 17-[2-(benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
PubChem CID72190496
Molecular FormulaC28H32O3S
Molecular Weight448.60 g/mol
Exact Mass448.21
IUPAC Name17-[2-(benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
SMILESCC12CC=C3C(C1CCC2=C=CS(=O)C4=CC=CC=C4)CCC5=C3CCC6(C5)OCCO6
InChIInChI=1S/C28H32O3S/c1-27-14-11-24-23-12-15-28(30-16-17-31-28)19-20(23)7-9-25(24)26(27)10-8-21(27)13-18-32(29)22-5-3-2-4-6-22/h2-6,11,18,25-26H,7-10,12,14-17,19H2,1H3
InChIKeyMMTZMSYIRLXDLW-UHFFFAOYSA-N
XLogP3.20
TPSA54.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity924

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3'S,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5467538
(3'S,3'aR,10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 11970007
(10'Z)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 5927952
9-[(E)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10447886
9-[(Z)-4-(benzenesulfinyl)but-3-enyl]-1,4-dioxaspiro[4.4]nonane
CID 10470423
(8S,13S,14S)-17-[2-(benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 57788671
(8S,10R,13S,14S)-13-methyl-10-(2-phenylsulfanylethyl)spiro[1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 67741684
(8S,10R,13S,14S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]spiro[1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 88393616
(8'S,13'S,14'S)-17'-[2-(benzenesulfinyl)ethenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]
CID 91568582
(3'S)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 375493
3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 500129
(3'S,3'aR)-3'-phenylsulfanylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7,8,9-octahydro-1H-cyclopenta[9]annulene]
CID 6712030

Frequently Asked Questions

What is the IUPAC name of 17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The IUPAC name of 17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] (CID 72190496) is 17-[2-(benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane].
What is the SMILES notation for 17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The canonical SMILES for 17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is CC12CC=C3C(C1CCC2=C=CS(=O)C4=CC=CC=C4)CCC5=C3CCC6(C5)OCCO6.
What is the InChIKey of 17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
The InChIKey is MMTZMSYIRLXDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3S/c1-27-14-11-24-23-12-15-28(30-16-17-31-28)19-20(23)7-9-25(24)26(27)10-8-21(27)13-18-32(29)22-5-3-2-4-6-22/h2-6,11,18,25-26H,7-10,12,14-17,19H2,1H3.
What are the key properties of 17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]?
17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] has a molecular weight of 448.60 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(Benzenesulfinyl)ethenylidene]-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 72190496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).