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

C27H36O9 — CID 101054276

IUPAC4-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
SMILESCOC(=O)CCC(=O)O[C@@H](C(=O)OC)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H36O9/c1-25-11-9-16(28)13-15(25)5-6-17-18-10-12-27(33,26(18,2)14-19(29)22(17)25)23(24(32)35-4)36-21(31)8-7-20(30)34-3/h9,11,13,17-19,22-23,29,33H,5-8,10,12,14H2,1-4H3/t17-,18-,19-,22+,23-,25-,26-,27-/m0/s1
InChIKeyQPYZKJJXEYHETJ-KMAWGYGDSA-N
MW504.58 g/mol
LogP2.03
Rot. Bonds6

About 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

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 (PubChem CID 101054276) has the molecular formula C27H36O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID101054276
Molecular FormulaC27H36O9
Molecular Weight504.58 g/mol
Exact Mass504.24
IUPAC Name4-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
SMILESCOC(=O)CCC(=O)O[C@@H](C(=O)OC)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIInChI=1S/C27H36O9/c1-25-11-9-16(28)13-15(25)5-6-17-18-10-12-27(33,26(18,2)14-19(29)22(17)25)23(24(32)35-4)36-21(31)8-7-20(30)34-3/h9,11,13,17-19,22-23,29,33H,5-8,10,12,14H2,1-4H3/t17-,18-,19-,22+,23-,25-,26-,27-/m0/s1
InChIKeyQPYZKJJXEYHETJ-KMAWGYGDSA-N
XLogP2.03
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[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
[(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
(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
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
1-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[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-oxoethyl] butanedioate
CID 78318643
propan-2-yl 11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 20612642
4-[2-[(10R,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-oxoethoxy]-4-oxobutanoate
CID 42616217
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
(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
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC(=O)O[C@@H](C(=O)OC)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.
What is the InChIKey of 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?
The InChIKey is QPYZKJJXEYHETJ-KMAWGYGDSA-N. The full InChI is InChI=1S/C27H36O9/c1-25-11-9-16(28)13-15(25)5-6-17-18-10-12-27(33,26(18,2)14-19(29)22(17)25)23(24(32)35-4)36-21(31)8-7-20(30)34-3/h9,11,13,17-19,22-23,29,33H,5-8,10,12,14H2,1-4H3/t17-,18-,19-,22+,23-,25-,26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 504.58 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101054276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).