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

C24H34O9S — CID 88831867

IUPAC2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC(OCCOS(C)(=O)=O)[C@]2(O)C(=O)CO
InChIInChI=1S/C24H34O9S/c1-22-7-6-15(26)10-14(22)4-5-16-17-11-20(32-8-9-33-34(3,30)31)24(29,19(28)13-25)23(17,2)12-18(27)21(16)22/h6-7,10,16-18,20-21,25,27,29H,4-5,8-9,11-13H2,1-3H3/t16-,17-,18?,20?,21+,22-,23-,24+/m0/s1
InChIKeyJECHZUMFVDQRDD-RPJXECEHSA-N
MW498.59 g/mol
LogP0.53
Rot. Bonds7

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

2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate (PubChem CID 88831867) has the molecular formula C24H34O9S and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate
PubChem CID88831867
Molecular FormulaC24H34O9S
Molecular Weight498.59 g/mol
Exact Mass498.19
IUPAC Name2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC(OCCOS(C)(=O)=O)[C@]2(O)C(=O)CO
InChIInChI=1S/C24H34O9S/c1-22-7-6-15(26)10-14(22)4-5-16-17-11-20(32-8-9-33-34(3,30)31)24(29,19(28)13-25)23(17,2)12-18(27)21(16)22/h6-7,10,16-18,20-21,25,27,29H,4-5,8-9,11-13H2,1-3H3/t16-,17-,18?,20?,21+,22-,23-,24+/m0/s1
InChIKeyJECHZUMFVDQRDD-RPJXECEHSA-N
XLogP0.53
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(10R,13S,16R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-pentan-2-yloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 42619747
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-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 18657711
[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
(8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-11,17-dihydroxy-10,13-dimethyl-16-(2-methylprop-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22791781
(10R,13S)-11-hydroxy-17-(2-hydroxyacetyl)-16,17-dimethoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 158223991
(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70822228
[2-[(8R,9R,10R,11S,13S,14R,16R,17R)-16-acetyloxy-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 125036563
(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate?
The IUPAC name of 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate (CID 88831867) is 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate?
The canonical SMILES for 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC(OCCOS(C)(=O)=O)[C@]2(O)C(=O)CO.
What is the InChIKey of 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate?
The InChIKey is JECHZUMFVDQRDD-RPJXECEHSA-N. The full InChI is InChI=1S/C24H34O9S/c1-22-7-6-15(26)10-14(22)4-5-16-17-11-20(32-8-9-33-34(3,30)31)24(29,19(28)13-25)23(17,2)12-18(27)21(16)22/h6-7,10,16-18,20-21,25,27,29H,4-5,8-9,11-13H2,1-3H3/t16-,17-,18?,20?,21+,22-,23-,24+/m0/s1.
What are the key properties of 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate?
2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate has a molecular weight of 498.59 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8S,9S,10R,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 88831867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).