(10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one

C25H34O5 — CID 135050706

IUPAC(10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one
SMILESCC1([C@H]2CCC3C4=C(C(=O)C[C@@]32C)[C@@]2(C)CCC3(CC2=CC4)OCCO3)OCCO1
InChIInChI=1S/C25H34O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h4,18,20H,5-15H2,1-3H3/t18?,20-,22-,23-/m0/s1
InChIKeyLFYQOVFKYOENIV-AIICXWBISA-N
MW414.54 g/mol
LogP4.31
Rot. Bonds1

About (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one

(10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one (PubChem CID 135050706) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one.

Molecular Properties

Compound Name(10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one
PubChem CID135050706
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one
SMILESCC1([C@H]2CCC3C4=C(C(=O)C[C@@]32C)[C@@]2(C)CCC3(CC2=CC4)OCCO3)OCCO1
InChIInChI=1S/C25H34O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h4,18,20H,5-15H2,1-3H3/t18?,20-,22-,23-/m0/s1
InChIKeyLFYQOVFKYOENIV-AIICXWBISA-N
XLogP4.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one?
The IUPAC name of (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one (CID 135050706) is (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one.
What is the SMILES notation for (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one?
The canonical SMILES for (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one is CC1([C@H]2CCC3C4=C(C(=O)C[C@@]32C)[C@@]2(C)CCC3(CC2=CC4)OCCO3)OCCO1.
What is the InChIKey of (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one?
The InChIKey is LFYQOVFKYOENIV-AIICXWBISA-N. The full InChI is InChI=1S/C25H34O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h4,18,20H,5-15H2,1-3H3/t18?,20-,22-,23-/m0/s1.
What are the key properties of (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one?
(10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one has a molecular weight of 414.54 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10'S,13'S,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene]-11'-one is sourced from PubChem (CID 135050706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).