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

C20H26O4S — CID 10642424

IUPAC[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O4S/c1-3-25(22,23)24-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h5,7,12,16-18H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKeyAQBVPOCYXWMKIM-XSYGEPLQSA-N
MW362.49 g/mol
LogP3.84
Rot. Bonds3

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

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate (PubChem CID 10642424) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate
PubChem CID10642424
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C20H26O4S/c1-3-25(22,23)24-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h5,7,12,16-18H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,20+/m1/s1
InChIKeyAQBVPOCYXWMKIM-XSYGEPLQSA-N
XLogP3.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate?
The IUPAC name of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate (CID 10642424) is [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate.
What is the SMILES notation for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate?
The canonical SMILES for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate is CCS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate?
The InChIKey is AQBVPOCYXWMKIM-XSYGEPLQSA-N. The full InChI is InChI=1S/C20H26O4S/c1-3-25(22,23)24-14-5-7-15-13(12-14)4-6-17-16(15)10-11-20(2)18(17)8-9-19(20)21/h5,7,12,16-18H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,20+/m1/s1.
What are the key properties of [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate?
[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate has a molecular weight of 362.49 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ethanesulfonate is sourced from PubChem (CID 10642424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).