(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

C21H30F2O3 — CID 14801346

IUPAC(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C(F)F)OCCO5)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H30F2O3/c1-19-7-6-16-14(15(19)4-5-17(19)24)3-2-13-12-20(25-10-11-26-20)8-9-21(13,16)18(22)23/h2,14-18,24H,3-12H2,1H3/t14-,15-,16-,17-,19-,21+/m0/s1
InChIKeyXEQKMNXCVCFOJJ-TWTKXFDXSA-N
MW368.46 g/mol
LogP4.30
Rot. Bonds1

About (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (PubChem CID 14801346) has the molecular formula C21H30F2O3 and a molecular weight of 368.46 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
PubChem CID14801346
Molecular FormulaC21H30F2O3
Molecular Weight368.46 g/mol
Exact Mass368.22
IUPAC Name(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C(F)F)OCCO5)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C21H30F2O3/c1-19-7-6-16-14(15(19)4-5-17(19)24)3-2-13-12-20(25-10-11-26-20)8-9-21(13,16)18(22)23/h2,14-18,24H,3-12H2,1H3/t14-,15-,16-,17-,19-,21+/m0/s1
InChIKeyXEQKMNXCVCFOJJ-TWTKXFDXSA-N
XLogP4.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The IUPAC name of (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (CID 14801346) is (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.
What is the SMILES notation for (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The canonical SMILES for (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C(F)F)OCCO5)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The InChIKey is XEQKMNXCVCFOJJ-TWTKXFDXSA-N. The full InChI is InChI=1S/C21H30F2O3/c1-19-7-6-16-14(15(19)4-5-17(19)24)3-2-13-12-20(25-10-11-26-20)8-9-21(13,16)18(22)23/h2,14-18,24H,3-12H2,1H3/t14-,15-,16-,17-,19-,21+/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
(8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol has a molecular weight of 368.46 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S,17S)-10-(difluoromethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is sourced from PubChem (CID 14801346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).