(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide

C18H23NO3S — CID 23646372

IUPAC(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
SMILESC[C@]12CCC3c4ccc(S(N)(=O)=O)cc4CCC3C1CCC2=O
InChIInChI=1S/C18H23NO3S/c1-18-9-8-14-13-5-3-12(23(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14?,15?,16?,18-/m0/s1
InChIKeyDSSSNKYHGKCTQH-GUZDXLFXSA-N
MW333.45 g/mol
LogP2.76
Rot. Bonds1

About (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide

(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide (PubChem CID 23646372) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide.

Molecular Properties

Compound Name(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
PubChem CID23646372
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide
SMILESC[C@]12CCC3c4ccc(S(N)(=O)=O)cc4CCC3C1CCC2=O
InChIInChI=1S/C18H23NO3S/c1-18-9-8-14-13-5-3-12(23(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14?,15?,16?,18-/m0/s1
InChIKeyDSSSNKYHGKCTQH-GUZDXLFXSA-N
XLogP2.76
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide?
The IUPAC name of (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide (CID 23646372) is (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide.
What is the SMILES notation for (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide?
The canonical SMILES for (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide is C[C@]12CCC3c4ccc(S(N)(=O)=O)cc4CCC3C1CCC2=O.
What is the InChIKey of (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide?
The InChIKey is DSSSNKYHGKCTQH-GUZDXLFXSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-18-9-8-14-13-5-3-12(23(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14?,15?,16?,18-/m0/s1.
What are the key properties of (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide?
(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide has a molecular weight of 333.45 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-sulfonamide is sourced from PubChem (CID 23646372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).