(3S,5R,6'R,8R,9S,10S,13S,14S,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 71453768

IUPAC(3S,5R,6'R,8R,9S,10S,13S,14S,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)[C@@H]1CO[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C2)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-OVAHYCHWSA-N
MW470.63 g/mol
LogP6.29
Rot. Bonds2

About (3S,5R,6'R,8R,9S,10S,13S,14S,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

(3S,5R,6'R,8R,9S,10S,13S,14S,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 71453768) has the molecular formula C29H39FO4 and a molecular weight of 470.63 g/mol. Its IUPAC name is (3S,5R,6'R,8R,9S,10S,13S,14S,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(3S,5R,6'R,8R,9S,10S,13S,14S,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 CID71453768
Molecular FormulaC29H39FO4
Molecular Weight470.63 g/mol
Exact Mass470.28
IUPAC Name(3S,5R,6'R,8R,9S,10S,13S,14S,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)[C@@H]1CO[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C2)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-OVAHYCHWSA-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 (3S,5R,6'R,8R,9S,10S,13S,14S,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 (3S,5R,6'R,8R,9S,10S,13S,14S,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 (3S,5R,6'R,8R,9S,10S,13S,14S,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 71453768) is (3S,5R,6'R,8R,9S,10S,13S,14S,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 (3S,5R,6'R,8R,9S,10S,13S,14S,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 (3S,5R,6'R,8R,9S,10S,13S,14S,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)[C@@H]1CO[C@@]2(CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C2)OO1.
What is the InChIKey of (3S,5R,6'R,8R,9S,10S,13S,14S,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-OVAHYCHWSA-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 (3S,5R,6'R,8R,9S,10S,13S,14S,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?
(3S,5R,6'R,8R,9S,10S,13S,14S,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 (3S,5R,6'R,8R,9S,10S,13S,14S,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 71453768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).