10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C27H34O3 — CID 77405699

IUPAC10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC12CCC3C(CC(c4ccccc4)=C4CC5(CCC43C)OCCO5)C1CCC2=O
InChIInChI=1S/C27H34O3/c1-25-12-13-27(29-14-15-30-27)17-23(25)19(18-6-4-3-5-7-18)16-20-21-8-9-24(28)26(21,2)11-10-22(20)25/h3-7,20-22H,8-17H2,1-2H3
InChIKeyQSPMFIRVZJAVOZ-UHFFFAOYSA-N
MW406.57 g/mol
LogP5.79
Rot. Bonds1

About 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 77405699) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID77405699
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCC12CCC3C(CC(c4ccccc4)=C4CC5(CCC43C)OCCO5)C1CCC2=O
InChIInChI=1S/C27H34O3/c1-25-12-13-27(29-14-15-30-27)17-23(25)19(18-6-4-3-5-7-18)16-20-21-8-9-24(28)26(21,2)11-10-22(20)25/h3-7,20-22H,8-17H2,1-2H3
InChIKeyQSPMFIRVZJAVOZ-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 77405699) is 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CC12CCC3C(CC(c4ccccc4)=C4CC5(CCC43C)OCCO5)C1CCC2=O.
What is the InChIKey of 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is QSPMFIRVZJAVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-25-12-13-27(29-14-15-30-27)17-23(25)19(18-6-4-3-5-7-18)16-20-21-8-9-24(28)26(21,2)11-10-22(20)25/h3-7,20-22H,8-17H2,1-2H3.
What are the key properties of 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 406.57 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10',13'-dimethyl-6'-phenylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 77405699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).