(17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C30H41F3O3S — CID 134452004

IUPAC(17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC12CCC3C4CCC(O)CC4=CCC3C1CC[C@@H]2CCC(CCC(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H41F3O3S/c1-29-17-16-26-25-13-10-22(34)19-20(25)7-12-27(26)28(29)14-9-21(29)8-11-24(15-18-30(31,32)33)37(35,36)23-5-3-2-4-6-23/h2-7,21-22,24-28,34H,8-19H2,1H3/t21-,22?,24?,25?,26?,27?,28?,29?/m0/s1
InChIKeyJLONACXOHQKRDX-ASYDQJQSSA-N
MW538.72 g/mol
LogP7.50
Rot. Bonds7

About (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134452004) has the molecular formula C30H41F3O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134452004
Molecular FormulaC30H41F3O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC Name(17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC12CCC3C4CCC(O)CC4=CCC3C1CC[C@@H]2CCC(CCC(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H41F3O3S/c1-29-17-16-26-25-13-10-22(34)19-20(25)7-12-27(26)28(29)14-9-21(29)8-11-24(15-18-30(31,32)33)37(35,36)23-5-3-2-4-6-23/h2-7,21-22,24-28,34H,8-19H2,1H3/t21-,22?,24?,25?,26?,27?,28?,29?/m0/s1
InChIKeyJLONACXOHQKRDX-ASYDQJQSSA-N
XLogP7.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 134452004) is (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC12CCC3C4CCC(O)CC4=CCC3C1CC[C@@H]2CCC(CCC(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is JLONACXOHQKRDX-ASYDQJQSSA-N. The full InChI is InChI=1S/C30H41F3O3S/c1-29-17-16-26-25-13-10-22(34)19-20(25)7-12-27(26)28(29)14-9-21(29)8-11-24(15-18-30(31,32)33)37(35,36)23-5-3-2-4-6-23/h2-7,21-22,24-28,34H,8-19H2,1H3/t21-,22?,24?,25?,26?,27?,28?,29?/m0/s1.
What are the key properties of (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 538.72 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-[3-(benzenesulfonyl)-6,6,6-trifluorohexyl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134452004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).