(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H31F5O3 — CID 123847162

IUPAC(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C=Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C30H31F5O3/c1-17(36)3-4-18-5-7-19(8-6-18)24-16-27(2)25(13-14-28(27,38)29(31,32)30(33,34)35)23-11-9-20-15-21(37)10-12-22(20)26(23)24/h3-8,15,23-25,38H,9-14,16H2,1-2H3/t23-,24+,25-,27-,28-/m0/s1
InChIKeyGWVSMVZSBXSLMU-WKWWZUSTSA-N
MW534.57 g/mol
LogP7.12
Rot. Bonds4

About (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123847162) has the molecular formula C30H31F5O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID123847162
Molecular FormulaC30H31F5O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(=O)C=Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C30H31F5O3/c1-17(36)3-4-18-5-7-19(8-6-18)24-16-27(2)25(13-14-28(27,38)29(31,32)30(33,34)35)23-11-9-20-15-21(37)10-12-22(20)26(23)24/h3-8,15,23-25,38H,9-14,16H2,1-2H3/t23-,24+,25-,27-,28-/m0/s1
InChIKeyGWVSMVZSBXSLMU-WKWWZUSTSA-N
XLogP7.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 123847162) is (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(=O)C=Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GWVSMVZSBXSLMU-WKWWZUSTSA-N. The full InChI is InChI=1S/C30H31F5O3/c1-17(36)3-4-18-5-7-19(8-6-18)24-16-27(2)25(13-14-28(27,38)29(31,32)30(33,34)35)23-11-9-20-15-21(37)10-12-22(20)26(23)24/h3-8,15,23-25,38H,9-14,16H2,1-2H3/t23-,24+,25-,27-,28-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 534.57 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-[4-(3-oxobut-1-enyl)phenyl]-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123847162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).