[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate

C22H30O7S — CID 3639814

IUPAC[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COS(C)(=O)=O
InChIInChI=1S/C22H30O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h6,8,10,15-17,19,24,26H,4-5,7,9,11-12H2,1-3H3
InChIKeyTZEYKLAAPSZABE-UHFFFAOYSA-N
MW438.54 g/mol
LogP1.54
Rot. Bonds4

About [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate (PubChem CID 3639814) has the molecular formula C22H30O7S and a molecular weight of 438.54 g/mol. Its IUPAC name is [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate
PubChem CID3639814
Molecular FormulaC22H30O7S
Molecular Weight438.54 g/mol
Exact Mass438.17
IUPAC Name[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COS(C)(=O)=O
InChIInChI=1S/C22H30O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h6,8,10,15-17,19,24,26H,4-5,7,9,11-12H2,1-3H3
InChIKeyTZEYKLAAPSZABE-UHFFFAOYSA-N
XLogP1.54
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 50990818
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
11,17-dihydroxy-10,13-dimethyl-17-[2-(1-sulfanylethoxy)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123889389
3-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropane-1-sulfonic acid
CID 57001210
potassium;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydride
CID 175553259
17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 53395215
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-(2-methylbutoxycarbonyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 88780008
acetic acid;(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 66579016

Frequently Asked Questions

What is the IUPAC name of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate?
The IUPAC name of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate (CID 3639814) is [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate?
The canonical SMILES for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COS(C)(=O)=O.
What is the InChIKey of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate?
The InChIKey is TZEYKLAAPSZABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7S/c1-20-8-6-14(23)10-13(20)4-5-15-16-7-9-22(26,18(25)12-29-30(3,27)28)21(16,2)11-17(24)19(15)20/h6,8,10,15-17,19,24,26H,4-5,7,9,11-12H2,1-3H3.
What are the key properties of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate?
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate has a molecular weight of 438.54 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 3639814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).