(5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol

C29H39FO4 — CID 71519594

IUPAC(5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
SMILESC=C(c1ccc(F)cc1)C1COC2(CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@@H]5O)C4CC[C@@H]3C2)OO1
InChIInChI=1S/C29H39FO4/c1-18(19-4-7-21(30)8-5-19)25-17-32-29(34-33-25)15-14-27(2)20(16-29)6-9-22-23-10-11-26(31)28(23,3)13-12-24(22)27/h4-5,7-8,20,22-26,31H,1,6,9-17H2,2-3H3/t20-,22?,23?,24?,25?,26+,27+,28+,29?/m1/s1
InChIKeyLUAYXZJJWKUNNQ-CQULDHSASA-N
MW470.63 g/mol
LogP6.29
Rot. Bonds2

About (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol

(5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol (PubChem CID 71519594) has the molecular formula C29H39FO4 and a molecular weight of 470.63 g/mol. Its IUPAC name is (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol.

Molecular Properties

Compound Name(5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
PubChem CID71519594
Molecular FormulaC29H39FO4
Molecular Weight470.63 g/mol
Exact Mass470.28
IUPAC Name(5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol
SMILESC=C(c1ccc(F)cc1)C1COC2(CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@@H]5O)C4CC[C@@H]3C2)OO1
InChIInChI=1S/C29H39FO4/c1-18(19-4-7-21(30)8-5-19)25-17-32-29(34-33-25)15-14-27(2)20(16-29)6-9-22-23-10-11-26(31)28(23,3)13-12-24(22)27/h4-5,7-8,20,22-26,31H,1,6,9-17H2,2-3H3/t20-,22?,23?,24?,25?,26+,27+,28+,29?/m1/s1
InChIKeyLUAYXZJJWKUNNQ-CQULDHSASA-N
XLogP6.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The IUPAC name of (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol (CID 71519594) is (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol.
What is the SMILES notation for (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The canonical SMILES for (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol is C=C(c1ccc(F)cc1)C1COC2(CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@@H]5O)C4CC[C@@H]3C2)OO1.
What is the InChIKey of (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
The InChIKey is LUAYXZJJWKUNNQ-CQULDHSASA-N. The full InChI is InChI=1S/C29H39FO4/c1-18(19-4-7-21(30)8-5-19)25-17-32-29(34-33-25)15-14-27(2)20(16-29)6-9-22-23-10-11-26(31)28(23,3)13-12-24(22)27/h4-5,7-8,20,22-26,31H,1,6,9-17H2,2-3H3/t20-,22?,23?,24?,25?,26+,27+,28+,29?/m1/s1.
What are the key properties of (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol?
(5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol has a molecular weight of 470.63 g/mol, XLogP of 6.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S,17S)-6'-[1-(4-fluorophenyl)ethenyl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-1,2,4-trioxane]-17-ol is sourced from PubChem (CID 71519594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).