[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate

C28H38O6 — CID 56610783

IUPAC[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate
SMILESCCC(=O)OC(C(C)OC(C)=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C28H38O6/c1-7-24(32)34-26(16(3)33-17(4)29)21-14-23(31)27(5)11-10-22-20(25(21)27)9-8-18-13-19(30)12-15(2)28(18,22)6/h12-13,16,20-22,25-26H,7-11,14H2,1-6H3/t16?,20-,21-,22+,25-,26?,27-,28+/m1/s1
InChIKeyNUFVWZJZYOFLPD-YPZMRZNNSA-N
MW470.61 g/mol
LogP4.75
Rot. Bonds5

About [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate

[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate (PubChem CID 56610783) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate.

Molecular Properties

Compound Name[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate
PubChem CID56610783
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate
SMILESCCC(=O)OC(C(C)OC(C)=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C28H38O6/c1-7-24(32)34-26(16(3)33-17(4)29)21-14-23(31)27(5)11-10-22-20(25(21)27)9-8-18-13-19(30)12-15(2)28(18,22)6/h12-13,16,20-22,25-26H,7-11,14H2,1-6H3/t16?,20-,21-,22+,25-,26?,27-,28+/m1/s1
InChIKeyNUFVWZJZYOFLPD-YPZMRZNNSA-N
XLogP4.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 70386017
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate
CID 70386200
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate
CID 70386172
[(1R)-2-methoxy-1-[(8R,9S,10S,13S,14R,15S)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 15612270
[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 70386157
[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70388100
1-[(15S)-1,10-dimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl]butan-2-yl acetate
CID 10111490
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57304214
(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22875424
4-[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 22827681
1-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 23320166
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-(diethylamino)pentanoate;hydrochloride
CID 70504673

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate?
The IUPAC name of [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate (CID 56610783) is [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate.
What is the SMILES notation for [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate?
The canonical SMILES for [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate is CCC(=O)OC(C(C)OC(C)=O)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12.
What is the InChIKey of [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate?
The InChIKey is NUFVWZJZYOFLPD-YPZMRZNNSA-N. The full InChI is InChI=1S/C28H38O6/c1-7-24(32)34-26(16(3)33-17(4)29)21-14-23(31)27(5)11-10-22-20(25(21)27)9-8-18-13-19(30)12-15(2)28(18,22)6/h12-13,16,20-22,25-26H,7-11,14H2,1-6H3/t16?,20-,21-,22+,25-,26?,27-,28+/m1/s1.
What are the key properties of [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate?
[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate has a molecular weight of 470.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate is sourced from PubChem (CID 56610783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).