[(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate

C24H30O6 — CID 11796064

IUPAC[(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCCOc1cc2c(cc1OC(C)=O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C24H30O6/c1-5-28-21-11-16-15-8-9-24(4)19(6-7-23(24)30-14(3)26)17(15)10-20(27)18(16)12-22(21)29-13(2)25/h11-12,15,17,19,23H,5-10H2,1-4H3/t15-,17-,19+,23+,24+/m1/s1
InChIKeyODCPXECWPPGARJ-FDZLFRNSSA-N
MW414.50 g/mol
LogP4.44
Rot. Bonds4

About [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 11796064) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID11796064
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCCOc1cc2c(cc1OC(C)=O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12
InChIInChI=1S/C24H30O6/c1-5-28-21-11-16-15-8-9-24(4)19(6-7-23(24)30-14(3)26)17(15)10-20(27)18(16)12-22(21)29-13(2)25/h11-12,15,17,19,23H,5-10H2,1-4H3/t15-,17-,19+,23+,24+/m1/s1
InChIKeyODCPXECWPPGARJ-FDZLFRNSSA-N
XLogP4.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(15S)-5-acetyloxy-4-ethoxy-16-methyl-8-oxo-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate
CID 12000235
[(8Z,15S,16S)-5-acetyloxy-4-ethoxy-8-methoxyimino-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadeca-2,4,6-trienyl] acetate
CID 10551809
[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 3083263
(13-methyl-6-oxo-3-pentanoyloxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl) pentanoate
CID 167996275
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
[(8R,9R,13S,14R,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773035
[(8R,9R,13S,14S,17R)-3-acetyloxy-2-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124773034
[(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-3-(methylsulfanylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70654736
(13S)-3,17-dihydroxy-2-methoxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 54289334
[(8R,9S,13S,14S,17S)-17-(2,2-dimethylpropanoyloxy)-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 54057854
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate (CID 11796064) is [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate is CCOc1cc2c(cc1OC(C)=O)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is ODCPXECWPPGARJ-FDZLFRNSSA-N. The full InChI is InChI=1S/C24H30O6/c1-5-28-21-11-16-15-8-9-24(4)19(6-7-23(24)30-14(3)26)17(15)10-20(27)18(16)12-22(21)29-13(2)25/h11-12,15,17,19,23H,5-10H2,1-4H3/t15-,17-,19+,23+,24+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 414.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17S)-3-acetyloxy-2-ethoxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 11796064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).