(5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C29H36O4S — CID 122577646

IUPAC(5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC[C@]12CC(c3ccc(SC4CC4)cc3)C3=C4CCC5(C[C@]4(O)CCC3C1CCC2=O)OCCO5
InChIInChI=1S/C29H36O4S/c1-27-16-22(18-2-4-19(5-3-18)34-20-6-7-20)26-21(23(27)8-9-25(27)30)10-12-28(31)17-29(13-11-24(26)28)32-14-15-33-29/h2-5,20-23,31H,6-17H2,1H3/t21?,22?,23?,27-,28+/m0/s1
InChIKeyGFPIRCNSFJNBCZ-FJXIBAFOSA-N
MW480.67 g/mol
LogP5.78
Rot. Bonds3

About (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 122577646) has the molecular formula C29H36O4S and a molecular weight of 480.67 g/mol. Its IUPAC name is (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID122577646
Molecular FormulaC29H36O4S
Molecular Weight480.67 g/mol
Exact Mass480.23
IUPAC Name(5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC[C@]12CC(c3ccc(SC4CC4)cc3)C3=C4CCC5(C[C@]4(O)CCC3C1CCC2=O)OCCO5
InChIInChI=1S/C29H36O4S/c1-27-16-22(18-2-4-19(5-3-18)34-20-6-7-20)26-21(23(27)8-9-25(27)30)10-12-28(31)17-29(13-11-24(26)28)32-14-15-33-29/h2-5,20-23,31H,6-17H2,1H3/t21?,22?,23?,27-,28+/m0/s1
InChIKeyGFPIRCNSFJNBCZ-FJXIBAFOSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 122577646) is (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is C[C@]12CC(c3ccc(SC4CC4)cc3)C3=C4CCC5(C[C@]4(O)CCC3C1CCC2=O)OCCO5.
What is the InChIKey of (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is GFPIRCNSFJNBCZ-FJXIBAFOSA-N. The full InChI is InChI=1S/C29H36O4S/c1-27-16-22(18-2-4-19(5-3-18)34-20-6-7-20)26-21(23(27)8-9-25(27)30)10-12-28(31)17-29(13-11-24(26)28)32-14-15-33-29/h2-5,20-23,31H,6-17H2,1H3/t21?,22?,23?,27-,28+/m0/s1.
What are the key properties of (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 480.67 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,13'S)-11'-(4-cyclopropylsulfanylphenyl)-5'-hydroxy-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 122577646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).