(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]

C28H32O3S — CID 91568582

IUPAC(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]
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC=C2C=CS(=O)c1ccccc1)CC1(CC4)OCCO1
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/h2-6,8,11,13,18,25-26H,7,9-10,12,14-17,19H2,1H3/t25-,26+,27-,32?/m1/s1
InChIKeyLFZPFEPCZNUUQJ-RBSOPIHNSA-N
MW448.63 g/mol
LogP6.22
Rot. Bonds3

About (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]

(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] (PubChem CID 91568582) has the molecular formula C28H32O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID91568582
Molecular FormulaC28H32O3S
Molecular Weight448.63 g/mol
Exact Mass448.21
IUPAC Name(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]
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC=C2C=CS(=O)c1ccccc1)CC1(CC4)OCCO1
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/h2-6,8,11,13,18,25-26H,7,9-10,12,14-17,19H2,1H3/t25-,26+,27-,32?/m1/s1
InChIKeyLFZPFEPCZNUUQJ-RBSOPIHNSA-N
XLogP6.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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] 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
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
(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
(1R,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-9-octyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene
CID 10575308

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC=C2C=CS(=O)c1ccccc1)CC1(CC4)OCCO1.
What is the InChIKey of (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]?
The InChIKey is LFZPFEPCZNUUQJ-RBSOPIHNSA-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/h2-6,8,11,13,18,25-26H,7,9-10,12,14-17,19H2,1H3/t25-,26+,27-,32?/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 448.63 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 91568582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).