(8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C35H43F5O4S — CID 21138131

IUPAC(8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC=C1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)C[C@]12C
InChIInChI=1S/C35H43F5O4S/c1-23-7-16-31-29-14-10-25-21-26(41)11-15-28(25)32(29)30(22-33(23,31)2)24-8-12-27(13-9-24)44-18-4-3-5-19-45(42,43)20-6-17-34(36,37)35(38,39)40/h8-9,11-13,15,21,29-32,41H,1,3-7,10,14,16-20,22H2,2H3/t29-,30+,31-,32+,33+/m0/s1
InChIKeyBPLRLFSOOAVBTN-RGPGAZMKSA-N
MW654.78 g/mol
LogP9.14
Rot. Bonds12

About (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 21138131) has the molecular formula C35H43F5O4S and a molecular weight of 654.78 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID21138131
Molecular FormulaC35H43F5O4S
Molecular Weight654.78 g/mol
Exact Mass654.28
IUPAC Name(8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESC=C1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)C[C@]12C
InChIInChI=1S/C35H43F5O4S/c1-23-7-16-31-29-14-10-25-21-26(41)11-15-28(25)32(29)30(22-33(23,31)2)24-8-12-27(13-9-24)44-18-4-3-5-19-45(42,43)20-6-17-34(36,37)35(38,39)40/h8-9,11-13,15,21,29-32,41H,1,3-7,10,14,16-20,22H2,2H3/t29-,30+,31-,32+,33+/m0/s1
InChIKeyBPLRLFSOOAVBTN-RGPGAZMKSA-N
XLogP9.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 21138131) is (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is C=C1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](c3ccc(OCCCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc3)C[C@]12C.
What is the InChIKey of (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is BPLRLFSOOAVBTN-RGPGAZMKSA-N. The full InChI is InChI=1S/C35H43F5O4S/c1-23-7-16-31-29-14-10-25-21-26(41)11-15-28(25)32(29)30(22-33(23,31)2)24-8-12-27(13-9-24)44-18-4-3-5-19-45(42,43)20-6-17-34(36,37)35(38,39)40/h8-9,11-13,15,21,29-32,41H,1,3-7,10,14,16-20,22H2,2H3/t29-,30+,31-,32+,33+/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
(8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 654.78 g/mol, XLogP of 9.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S)-13-methyl-17-methylidene-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfonyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 21138131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).