(13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol

C23H35FO3 — CID 142960131

IUPAC(13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol
SMILESCCCC12CCC3C(=CC[C@@]4(C)C3CC[C@H]4F)C1(O)CCC1(C2)OCCO1
InChIInChI=1S/C23H35FO3/c1-3-8-21-10-6-16-17-4-5-19(24)20(17,2)9-7-18(16)23(21,25)12-11-22(15-21)26-13-14-27-22/h7,16-17,19,25H,3-6,8-15H2,1-2H3/t16?,17?,19-,20+,21?,23?/m1/s1
InChIKeyCNKAGHWMBZAPBF-NWFOKOSUSA-N
MW378.53 g/mol
LogP4.93
Rot. Bonds2

About (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol

(13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol (PubChem CID 142960131) has the molecular formula C23H35FO3 and a molecular weight of 378.53 g/mol. Its IUPAC name is (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol.

Molecular Properties

Compound Name(13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol
PubChem CID142960131
Molecular FormulaC23H35FO3
Molecular Weight378.53 g/mol
Exact Mass378.26
IUPAC Name(13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol
SMILESCCCC12CCC3C(=CC[C@@]4(C)C3CC[C@H]4F)C1(O)CCC1(C2)OCCO1
InChIInChI=1S/C23H35FO3/c1-3-8-21-10-6-16-17-4-5-19(24)20(17,2)9-7-18(16)23(21,25)12-11-22(15-21)26-13-14-27-22/h7,16-17,19,25H,3-6,8-15H2,1-2H3/t16?,17?,19-,20+,21?,23?/m1/s1
InChIKeyCNKAGHWMBZAPBF-NWFOKOSUSA-N
XLogP4.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol?
The IUPAC name of (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol (CID 142960131) is (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol.
What is the SMILES notation for (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol?
The canonical SMILES for (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol is CCCC12CCC3C(=CC[C@@]4(C)C3CC[C@H]4F)C1(O)CCC1(C2)OCCO1.
What is the InChIKey of (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol?
The InChIKey is CNKAGHWMBZAPBF-NWFOKOSUSA-N. The full InChI is InChI=1S/C23H35FO3/c1-3-8-21-10-6-16-17-4-5-19(24)20(17,2)9-7-18(16)23(21,25)12-11-22(15-21)26-13-14-27-22/h7,16-17,19,25H,3-6,8-15H2,1-2H3/t16?,17?,19-,20+,21?,23?/m1/s1.
What are the key properties of (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol?
(13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol has a molecular weight of 378.53 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13'S,17'R)-17'-fluoro-13'-methyl-5'-propylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-10'-ol is sourced from PubChem (CID 142960131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).