(10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C26H30O2S2 — CID 23645045

IUPAC(10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSSc3ccccc3)C1CCC2=O
InChIInChI=1S/C26H30O2S2/c1-25-13-12-23-21(22(25)9-10-24(25)28)8-7-18-17-19(27)11-14-26(18,23)15-16-29-30-20-5-3-2-4-6-20/h2-6,12,17,21-22H,7-11,13-16H2,1H3/t21?,22?,25-,26+/m0/s1
InChIKeyNNVANFDERAUVNL-BDBAHPOVSA-N
MW438.66 g/mol
LogP6.82
Rot. Bonds5

About (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 23645045) has the molecular formula C26H30O2S2 and a molecular weight of 438.66 g/mol. Its IUPAC name is (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID23645045
Molecular FormulaC26H30O2S2
Molecular Weight438.66 g/mol
Exact Mass438.17
IUPAC Name(10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSSc3ccccc3)C1CCC2=O
InChIInChI=1S/C26H30O2S2/c1-25-13-12-23-21(22(25)9-10-24(25)28)8-7-18-17-19(27)11-14-26(18,23)15-16-29-30-20-5-3-2-4-6-20/h2-6,12,17,21-22H,7-11,13-16H2,1H3/t21?,22?,25-,26+/m0/s1
InChIKeyNNVANFDERAUVNL-BDBAHPOVSA-N
XLogP6.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 23645045) is (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC=C3C(CCC4=CC(=O)CC[C@@]43CCSSc3ccccc3)C1CCC2=O.
What is the InChIKey of (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is NNVANFDERAUVNL-BDBAHPOVSA-N. The full InChI is InChI=1S/C26H30O2S2/c1-25-13-12-23-21(22(25)9-10-24(25)28)8-7-18-17-19(27)11-14-26(18,23)15-16-29-30-20-5-3-2-4-6-20/h2-6,12,17,21-22H,7-11,13-16H2,1H3/t21?,22?,25-,26+/m0/s1.
What are the key properties of (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 438.66 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-13-methyl-10-[2-(phenyldisulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 23645045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).