[(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate

C30H42O6 — CID 10672951

IUPAC[(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CCC2(C[C@@H]1C[C@H]3OCOCc1ccccc1)OCCO2
InChIInChI=1S/C30H42O6/c1-20(31)36-27-9-8-25-28-24(10-12-29(25,27)2)23-11-13-30(34-14-15-35-30)17-22(23)16-26(28)33-19-32-18-21-6-4-3-5-7-21/h3-7,22-28H,8-19H2,1-2H3/t22-,23-,24+,25-,26+,27-,28+,29-/m0/s1
InChIKeyZJYFVKNRLMINBO-ALUQEOBTSA-N
MW498.66 g/mol
LogP5.48
Rot. Bonds6

About [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate

[(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate (PubChem CID 10672951) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate.

Molecular Properties

Compound Name[(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
PubChem CID10672951
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name[(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CCC2(C[C@@H]1C[C@H]3OCOCc1ccccc1)OCCO2
InChIInChI=1S/C30H42O6/c1-20(31)36-27-9-8-25-28-24(10-12-29(25,27)2)23-11-13-30(34-14-15-35-30)17-22(23)16-26(28)33-19-32-18-21-6-4-3-5-7-21/h3-7,22-28H,8-19H2,1-2H3/t22-,23-,24+,25-,26+,27-,28+,29-/m0/s1
InChIKeyZJYFVKNRLMINBO-ALUQEOBTSA-N
XLogP5.48
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate?
The IUPAC name of [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate (CID 10672951) is [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate.
What is the SMILES notation for [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate?
The canonical SMILES for [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@H]1CCC2(C[C@@H]1C[C@H]3OCOCc1ccccc1)OCCO2.
What is the InChIKey of [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate?
The InChIKey is ZJYFVKNRLMINBO-ALUQEOBTSA-N. The full InChI is InChI=1S/C30H42O6/c1-20(31)36-27-9-8-25-28-24(10-12-29(25,27)2)23-11-13-30(34-14-15-35-30)17-22(23)16-26(28)33-19-32-18-21-6-4-3-5-7-21/h3-7,22-28H,8-19H2,1-2H3/t22-,23-,24+,25-,26+,27-,28+,29-/m0/s1.
What are the key properties of [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate?
[(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate has a molecular weight of 498.66 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5'S,7'R,8'R,9'R,10'S,13'S,14'S,17'S)-13'-methyl-7'-(phenylmethoxymethoxy)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate is sourced from PubChem (CID 10672951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).