[[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate

C24H30O5 — CID 70347587

IUPAC[[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate
SMILESCCC(=O)OC(OC(=O)CC)[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H30O5/c1-3-21(26)28-23(29-22(27)4-2)24-14-13-17-16-8-6-5-7-15(16)9-10-18(17)19(24)11-12-20(24)25/h5-8,17-19,23H,3-4,9-14H2,1-2H3/t17-,18-,19+,24-/m1/s1
InChIKeyFLOZYYPVACJYPR-FLFXDLLNSA-N
MW398.50 g/mol
LogP4.32
Rot. Bonds5

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

[[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate (PubChem CID 70347587) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate.

Molecular Properties

Compound Name[[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate
PubChem CID70347587
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate
SMILESCCC(=O)OC(OC(=O)CC)[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H30O5/c1-3-21(26)28-23(29-22(27)4-2)24-14-13-17-16-8-6-5-7-15(16)9-10-18(17)19(24)11-12-20(24)25/h5-8,17-19,23H,3-4,9-14H2,1-2H3/t17-,18-,19+,24-/m1/s1
InChIKeyFLOZYYPVACJYPR-FLFXDLLNSA-N
XLogP4.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate?
The IUPAC name of [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate (CID 70347587) is [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate.
What is the SMILES notation for [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate?
The canonical SMILES for [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate is CCC(=O)OC(OC(=O)CC)[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate?
The InChIKey is FLOZYYPVACJYPR-FLFXDLLNSA-N. The full InChI is InChI=1S/C24H30O5/c1-3-21(26)28-23(29-22(27)4-2)24-14-13-17-16-8-6-5-7-15(16)9-10-18(17)19(24)11-12-20(24)25/h5-8,17-19,23H,3-4,9-14H2,1-2H3/t17-,18-,19+,24-/m1/s1.
What are the key properties of [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate?
[[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate has a molecular weight of 398.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8R,9S,13S,14S)-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-13-yl]-propanoyloxymethyl] propanoate is sourced from PubChem (CID 70347587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).