[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C28H38O7 — CID 70349437

IUPAC[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)COC(C)=O)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C28H38O7/c1-7-24(33)35-28(23(32)14-34-17(4)29)16(3)11-21-19-10-15(2)20-12-18(30)8-9-26(20,5)25(19)22(31)13-27(21,28)6/h8-9,12,15-16,19,21-22,25,31H,7,10-11,13-14H2,1-6H3/t15?,16?,19-,21-,22?,25+,26-,27-,28-/m0/s1
InChIKeyHQCHGGUCIQHQDD-YNHJOFSYSA-N
MW486.61 g/mol
LogP3.58
Rot. Bonds5

About [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 70349437) has the molecular formula C28H38O7 and a molecular weight of 486.61 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID70349437
Molecular FormulaC28H38O7
Molecular Weight486.61 g/mol
Exact Mass486.26
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)COC(C)=O)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C28H38O7/c1-7-24(33)35-28(23(32)14-34-17(4)29)16(3)11-21-19-10-15(2)20-12-18(30)8-9-26(20,5)25(19)22(31)13-27(21,28)6/h8-9,12,15-16,19,21-22,25,31H,7,10-11,13-14H2,1-6H3/t15?,16?,19-,21-,22?,25+,26-,27-,28-/m0/s1
InChIKeyHQCHGGUCIQHQDD-YNHJOFSYSA-N
XLogP3.58
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(6S,8S,9S,10R,13S,14S,16S,17R)-17-(2-acetyloxyacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 22821917
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88727534
(6S,8S,9S,10R,11S,13S,14S,16S,17R)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 22815638
1,1-diethoxyethane;[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70153346
[(6S,8S,9S,10R,13S,14S,16S,17R)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22821919
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
CID 70615647
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 13135583
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propyl acetate
CID 175474894
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70616105
[(6S,8S,9S,10R,11S,13S,14S,16R,17R)-4,6-difluoro-17-(2-fluoroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88761101

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 70349437) is [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)COC(C)=O)C(C)C[C@H]2[C@@H]3CC(C)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is HQCHGGUCIQHQDD-YNHJOFSYSA-N. The full InChI is InChI=1S/C28H38O7/c1-7-24(33)35-28(23(32)14-34-17(4)29)16(3)11-21-19-10-15(2)20-12-18(30)8-9-26(20,5)25(19)22(31)13-27(21,28)6/h8-9,12,15-16,19,21-22,25,31H,7,10-11,13-14H2,1-6H3/t15?,16?,19-,21-,22?,25+,26-,27-,28-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 486.61 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 70349437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).