[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C25H36O7 — CID 99571761

IUPAC[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C
InChIInChI=1S/C25H36O7/c1-14(26)31-13-22(29)25(30)10-8-19-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)20(18)12-21(28)24(19,25)4/h16-20,30H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,23-,24+,25+/m0/s1
InChIKeyRJYJIKQHRFRVPX-NJLASMNRSA-N
MW448.56 g/mol
LogP3.00
Rot. Bonds4

About [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 99571761) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol. Its IUPAC name is [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID99571761
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C
InChIInChI=1S/C25H36O7/c1-14(26)31-13-22(29)25(30)10-8-19-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)20(18)12-21(28)24(19,25)4/h16-20,30H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,23-,24+,25+/m0/s1
InChIKeyRJYJIKQHRFRVPX-NJLASMNRSA-N
XLogP3.00
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(3S,5S,8S,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 86278123
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952
[2-[(3S,5S,10S,13S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 59006293
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(5R,10S,14S,17R,19S)-14-methyl-7-oxo-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
CID 59429270
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;ethane-1,2-diol
CID 174554424
methyl (2R)-2-[(3R,5R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 125029545
methyl (2R)-2-[(3R,5S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 99601219
methyl (2S)-2-[(3R,5R,10S,13S)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 134383223
[2-[(5S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 46397451
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 99571761) is [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C.
What is the InChIKey of [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is RJYJIKQHRFRVPX-NJLASMNRSA-N. The full InChI is InChI=1S/C25H36O7/c1-14(26)31-13-22(29)25(30)10-8-19-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)20(18)12-21(28)24(19,25)4/h16-20,30H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,23-,24+,25+/m0/s1.
What are the key properties of [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 448.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetyloxy-17-hydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 99571761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).