(7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C21H30O3 — CID 15661074

IUPAC(7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@@H]1CC2=C(CCC3(C2)OCCO3)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H30O3/c1-13-11-14-12-21(23-9-10-24-21)8-6-15(14)16-5-7-20(2)17(19(13)16)3-4-18(20)22/h13,16-17,19H,3-12H2,1-2H3/t13-,16-,17+,19-,20+/m1/s1
InChIKeyXNJSTNUYCHRSRZ-HIHRSEIJSA-N
MW330.47 g/mol
LogP4.26
Rot. Bonds

About (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 15661074) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID15661074
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@@H]1CC2=C(CCC3(C2)OCCO3)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H30O3/c1-13-11-14-12-21(23-9-10-24-21)8-6-15(14)16-5-7-20(2)17(19(13)16)3-4-18(20)22/h13,16-17,19H,3-12H2,1-2H3/t13-,16-,17+,19-,20+/m1/s1
InChIKeyXNJSTNUYCHRSRZ-HIHRSEIJSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 15661074) is (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C[C@@H]1CC2=C(CCC3(C2)OCCO3)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is XNJSTNUYCHRSRZ-HIHRSEIJSA-N. The full InChI is InChI=1S/C21H30O3/c1-13-11-14-12-21(23-9-10-24-21)8-6-15(14)16-5-7-20(2)17(19(13)16)3-4-18(20)22/h13,16-17,19H,3-12H2,1-2H3/t13-,16-,17+,19-,20+/m1/s1.
What are the key properties of (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 330.47 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S,14S)-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 15661074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).