methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate

C22H30O6 — CID 10362968

IUPACmethyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3/t14?,15?,16?,17?,18-,20-,21-,22-/m0/s1
InChIKeyKGGJWTUYUOSWNH-ZWGGUHDSSA-N
MW390.48 g/mol
LogP1.53
Rot. Bonds2

About methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate

methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate (PubChem CID 10362968) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate
PubChem CID10362968
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namemethyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate
SMILESCOC(=O)[C@H](O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3/t14?,15?,16?,17?,18-,20-,21-,22-/m0/s1
InChIKeyKGGJWTUYUOSWNH-ZWGGUHDSSA-N
XLogP1.53
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate with MolForge

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Related Compounds

(2S)-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-hydroxyacetic acid
CID 67860663
[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-hydroxyethyl] acetate
CID 57048000
4-O-[(1R)-1-[(8S,9S,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-methoxy-2-oxoethyl] 1-O-methyl butanedioate
CID 101054276
methyl (17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59787937
[(2S)-2-acetyloxy-2-[(8S,9S,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]ethyl] acetate
CID 92856055
(8S,9S,10R,13S,14S,17R)-17-(2-amino-2-hydroxyacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 68553226
methyl (8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-methoxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 14014520
2-[(8S,9S,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-oxoacetic acid
CID 22874602
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
(8R,9S,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]phenanthrene-17-carboxylic acid
CID 163079366
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate?
The IUPAC name of methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate (CID 10362968) is methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate.
What is the SMILES notation for methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate?
The canonical SMILES for methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate is COC(=O)[C@H](O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate?
The InChIKey is KGGJWTUYUOSWNH-ZWGGUHDSSA-N. The full InChI is InChI=1S/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3/t14?,15?,16?,17?,18-,20-,21-,22-/m0/s1.
What are the key properties of methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate?
methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate has a molecular weight of 390.48 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(10R,11S,13S,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-hydroxyacetate is sourced from PubChem (CID 10362968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).