(3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C22H36O2S2 — CID 18645954

IUPAC(3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCCSSC[C@]12CC[C@@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](C)C[C@@H]12
InChIInChI=1S/C22H36O2S2/c1-4-25-26-13-22-10-7-16(23)12-15(22)5-6-17-18(22)8-9-21(3)19(17)11-14(2)20(21)24/h12,14,16-20,23-24H,4-11,13H2,1-3H3/t14-,16+,17+,18-,19-,20-,21-,22+/m0/s1
InChIKeyMBTMSORRZMLHTJ-HTTQKGEDSA-N
MW396.66 g/mol
LogP5.30
Rot. Bonds4

About (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 18645954) has the molecular formula C22H36O2S2 and a molecular weight of 396.66 g/mol. Its IUPAC name is (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID18645954
Molecular FormulaC22H36O2S2
Molecular Weight396.66 g/mol
Exact Mass396.22
IUPAC Name(3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCCSSC[C@]12CC[C@@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](C)C[C@@H]12
InChIInChI=1S/C22H36O2S2/c1-4-25-26-13-22-10-7-16(23)12-15(22)5-6-17-18(22)8-9-21(3)19(17)11-14(2)20(21)24/h12,14,16-20,23-24H,4-11,13H2,1-3H3/t14-,16+,17+,18-,19-,20-,21-,22+/m0/s1
InChIKeyMBTMSORRZMLHTJ-HTTQKGEDSA-N
XLogP5.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 55.30
H-Bond Donors ≤ 52
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'}

Analyze (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 18645954) is (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is CCSSC[C@]12CC[C@@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](C)C[C@@H]12.
What is the InChIKey of (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is MBTMSORRZMLHTJ-HTTQKGEDSA-N. The full InChI is InChI=1S/C22H36O2S2/c1-4-25-26-13-22-10-7-16(23)12-15(22)5-6-17-18(22)8-9-21(3)19(17)11-14(2)20(21)24/h12,14,16-20,23-24H,4-11,13H2,1-3H3/t14-,16+,17+,18-,19-,20-,21-,22+/m0/s1.
What are the key properties of (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 396.66 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 18645954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).