(13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

C23H29F3O3 — CID 71241690

IUPAC(13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC=C3C4=C(CCC3C1CC[C@@]2(O)CC(F)=C(F)F)CC1(CC4)OCCO1
InChIInChI=1S/C23H29F3O3/c1-21-7-4-16-15-5-9-23(28-10-11-29-23)12-14(15)2-3-17(16)18(21)6-8-22(21,27)13-19(24)20(25)26/h4,17-18,27H,2-3,5-13H2,1H3/t17?,18?,21-,22+/m0/s1
InChIKeyADZYLUDYCKBXAG-GHZCZGOHSA-N
MW410.48 g/mol
LogP5.57
Rot. Bonds2

About (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol

(13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (PubChem CID 71241690) has the molecular formula C23H29F3O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.

Molecular Properties

Compound Name(13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
PubChem CID71241690
Molecular FormulaC23H29F3O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
SMILESC[C@]12CC=C3C4=C(CCC3C1CC[C@@]2(O)CC(F)=C(F)F)CC1(CC4)OCCO1
InChIInChI=1S/C23H29F3O3/c1-21-7-4-16-15-5-9-23(28-10-11-29-23)12-14(15)2-3-17(16)18(21)6-8-22(21,27)13-19(24)20(25)26/h4,17-18,27H,2-3,5-13H2,1H3/t17?,18?,21-,22+/m0/s1
InChIKeyADZYLUDYCKBXAG-GHZCZGOHSA-N
XLogP5.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The IUPAC name of (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol (CID 71241690) is (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol.
What is the SMILES notation for (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The canonical SMILES for (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is C[C@]12CC=C3C4=C(CCC3C1CC[C@@]2(O)CC(F)=C(F)F)CC1(CC4)OCCO1.
What is the InChIKey of (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
The InChIKey is ADZYLUDYCKBXAG-GHZCZGOHSA-N. The full InChI is InChI=1S/C23H29F3O3/c1-21-7-4-16-15-5-9-23(28-10-11-29-23)12-14(15)2-3-17(16)18(21)6-8-22(21,27)13-19(24)20(25)26/h4,17-18,27H,2-3,5-13H2,1H3/t17?,18?,21-,22+/m0/s1.
What are the key properties of (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol?
(13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol has a molecular weight of 410.48 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol is sourced from PubChem (CID 71241690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).