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

C22H30O2S2 — CID 23645041

IUPAC(10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCSCSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C22H30O2S2/c1-21-9-8-19-17(18(21)5-6-20(21)24)4-3-15-13-16(23)7-10-22(15,19)11-12-26-14-25-2/h8,13,17-18H,3-7,9-12,14H2,1-2H3/t17?,18?,21-,22+/m0/s1
InChIKeyQCMBLYSKNAJZTN-GHZCZGOHSA-N
MW390.61 g/mol
LogP5.43
Rot. Bonds5

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

(10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 23645041) has the molecular formula C22H30O2S2 and a molecular weight of 390.61 g/mol. Its IUPAC name is (10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)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-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID23645041
Molecular FormulaC22H30O2S2
Molecular Weight390.61 g/mol
Exact Mass390.17
IUPAC Name(10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCSCSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C22H30O2S2/c1-21-9-8-19-17(18(21)5-6-20(21)24)4-3-15-13-16(23)7-10-22(15,19)11-12-26-14-25-2/h8,13,17-18H,3-7,9-12,14H2,1-2H3/t17?,18?,21-,22+/m0/s1
InChIKeyQCMBLYSKNAJZTN-GHZCZGOHSA-N
XLogP5.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(8S,10R,13S,14S)-10-[2-(2-hydroxyethylsulfanyl)ethyl]-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10785642
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-10-(2-methylsulfanylethyl)-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67741661
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
(8S,10S,13S,14S)-1,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 70494773
(10R,13S,14S,17S)-17-hydroxy-10-(iodomethyl)-13-methyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11441305
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-17-prop-1-ynyl-10-prop-2-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 15594435
4a-ethyl-6a-methyl-7-[(2-methylpropan-2-yl)oxy]-4,6,7,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-2-one
CID 142204216
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)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-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 23645041) is (10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)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-(methylsulfanylmethylsulfanyl)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-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CSCSCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is QCMBLYSKNAJZTN-GHZCZGOHSA-N. The full InChI is InChI=1S/C22H30O2S2/c1-21-9-8-19-17(18(21)5-6-20(21)24)4-3-15-13-16(23)7-10-22(15,19)11-12-26-14-25-2/h8,13,17-18H,3-7,9-12,14H2,1-2H3/t17?,18?,21-,22+/m0/s1.
What are the key properties of (10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(10R,13S)-13-methyl-10-[2-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 390.61 g/mol, XLogP of 5.43, 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-(methylsulfanylmethylsulfanyl)ethyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 23645041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).