(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]

C28H36O2S — CID 67741684

IUPAC(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]
SMILESC[C@]12CC=C3[C@@H](CCC4=CC5(CC[C@@]43CCSc3ccccc3)OCCO5)[C@@H]1CCC2
InChIInChI=1S/C28H36O2S/c1-26-12-5-8-24(26)23-10-9-21-20-28(29-17-18-30-28)15-14-27(21,25(23)11-13-26)16-19-31-22-6-3-2-4-7-22/h2-4,6-7,11,20,23-24H,5,8-10,12-19H2,1H3/t23-,24-,26-,27+/m0/s1
InChIKeyPUZLNZUYWBDOLR-LTMODKEVSA-N
MW436.66 g/mol
LogP7.16
Rot. Bonds4

About (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]

(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] (PubChem CID 67741684) has the molecular formula C28H36O2S and a molecular weight of 436.66 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID67741684
Molecular FormulaC28H36O2S
Molecular Weight436.66 g/mol
Exact Mass436.24
IUPAC Name(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]
SMILESC[C@]12CC=C3[C@@H](CCC4=CC5(CC[C@@]43CCSc3ccccc3)OCCO5)[C@@H]1CCC2
InChIInChI=1S/C28H36O2S/c1-26-12-5-8-24(26)23-10-9-21-20-28(29-17-18-30-28)15-14-27(21,25(23)11-13-26)16-19-31-22-6-3-2-4-7-22/h2-4,6-7,11,20,23-24H,5,8-10,12-19H2,1H3/t23-,24-,26-,27+/m0/s1
InChIKeyPUZLNZUYWBDOLR-LTMODKEVSA-N
XLogP7.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[C@]12CC=C3[C@@H](CCC4=CC5(CC[C@@]43CCSc3ccccc3)OCCO5)[C@@H]1CCC2.
What is the InChIKey of (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]?
The InChIKey is PUZLNZUYWBDOLR-LTMODKEVSA-N. The full InChI is InChI=1S/C28H36O2S/c1-26-12-5-8-24(26)23-10-9-21-20-28(29-17-18-30-28)15-14-27(21,25(23)11-13-26)16-19-31-22-6-3-2-4-7-22/h2-4,6-7,11,20,23-24H,5,8-10,12-19H2,1H3/t23-,24-,26-,27+/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 436.66 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 67741684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).