(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]

C21H32O2 — CID 118442863

IUPAC(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
SMILESC[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23OCCO3)C1
InChIInChI=1S/C21H32O2/c1-14-3-5-16-15(13-14)4-6-18-17(16)7-9-20(2)19(18)8-10-21(20)22-11-12-23-21/h4,14,16-19H,3,5-13H2,1-2H3/t14-,16-,17+,18+,19-,20-/m0/s1
InChIKeyODEJJMKXEBLNBM-SPBYYHCPSA-N
MW316.49 g/mol
LogP4.94
Rot. Bonds

About (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]

(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 118442863) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
PubChem CID118442863
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
SMILESC[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23OCCO3)C1
InChIInChI=1S/C21H32O2/c1-14-3-5-16-15(13-14)4-6-18-17(16)7-9-20(2)19(18)8-10-21(20)22-11-12-23-21/h4,14,16-19H,3,5-13H2,1-2H3/t14-,16-,17+,18+,19-,20-/m0/s1
InChIKeyODEJJMKXEBLNBM-SPBYYHCPSA-N
XLogP4.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] with MolForge

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Related Compounds

(13'-methylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-yl) acetate
CID 123815011
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(3R,8R,9S,10S,13R,14R)-3-chloro-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867973
(8S,9R,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 125027740
3-fluoro-13-methylspiro[2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,3'-cyclobutyne]
CID 123703621
(3S,8R,9S,10R,13S,14S)-10-ethynyl-13-methylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 165367672
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 124912186
(3S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 169440381
CID 118650143
CID 118650143
CID 59202724
CID 59202724
CID 70657816
CID 70657816
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene]-3'-one
CID 66920209

Frequently Asked Questions

What is the IUPAC name of (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]?
The IUPAC name of (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] (CID 118442863) is (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] is C[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC23OCCO3)C1.
What is the InChIKey of (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]?
The InChIKey is ODEJJMKXEBLNBM-SPBYYHCPSA-N. The full InChI is InChI=1S/C21H32O2/c1-14-3-5-16-15(13-14)4-6-18-17(16)7-9-20(2)19(18)8-10-21(20)22-11-12-23-21/h4,14,16-19H,3,5-13H2,1-2H3/t14-,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]?
(3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] has a molecular weight of 316.49 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,8'R,9'S,10'R,13'S,14'S)-3',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 118442863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).