N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide

C29H38F3NO5S — CID 3688065

IUPACN-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
SMILESCC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C29H38F3NO5S/c1-26-13-10-21(34)16-20(26)6-9-23-24(26)11-14-27(2)25(23)12-15-28(27,35)18-33(39(3,36)37)17-19-4-7-22(8-5-19)38-29(30,31)32/h4-9,21,24-25,34-35H,10-18H2,1-3H3
InChIKeyJBYYMRANTNASDB-UHFFFAOYSA-N
MW569.69 g/mol
LogP5.32
Rot. Bonds6

About N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide

N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide (PubChem CID 3688065) has the molecular formula C29H38F3NO5S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
PubChem CID3688065
Molecular FormulaC29H38F3NO5S
Molecular Weight569.69 g/mol
Exact Mass569.24
IUPAC NameN-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
SMILESCC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C29H38F3NO5S/c1-26-13-10-21(34)16-20(26)6-9-23-24(26)11-14-27(2)25(23)12-15-28(27,35)18-33(39(3,36)37)17-19-4-7-22(8-5-19)38-29(30,31)32/h4-9,21,24-25,34-35H,10-18H2,1-3H3
InChIKeyJBYYMRANTNASDB-UHFFFAOYSA-N
XLogP5.32
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide (CID 3688065) is N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide is CC12CCC(O)CC1=CC=C1C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The InChIKey is JBYYMRANTNASDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3NO5S/c1-26-13-10-21(34)16-20(26)6-9-23-24(26)11-14-27(2)25(23)12-15-28(27,35)18-33(39(3,36)37)17-19-4-7-22(8-5-19)38-29(30,31)32/h4-9,21,24-25,34-35H,10-18H2,1-3H3.
What are the key properties of N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide has a molecular weight of 569.69 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 3688065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).