(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]

C20H27FO2 — CID 66931679

IUPAC(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@H]2F)CC1(CC4)OCCO1
InChIInChI=1S/C20H27FO2/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-18H,2-5,7-12H2,1H3/t16-,17+,18-,19+/m1/s1
InChIKeyPQKYREYHGBGYSR-HCXYKTFWSA-N
MW318.43 g/mol
LogP4.70
Rot. Bonds

About (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]

(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 66931679) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
PubChem CID66931679
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESC[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@H]2F)CC1(CC4)OCCO1
InChIInChI=1S/C20H27FO2/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-18H,2-5,7-12H2,1H3/t16-,17+,18-,19+/m1/s1
InChIKeyPQKYREYHGBGYSR-HCXYKTFWSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The IUPAC name of (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] (CID 66931679) is (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] is C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CC[C@H]2F)CC1(CC4)OCCO1.
What is the InChIKey of (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The InChIKey is PQKYREYHGBGYSR-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H27FO2/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-18H,2-5,7-12H2,1H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] has a molecular weight of 318.43 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 66931679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).