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

C25H36O6 — CID 124768962

IUPAC[2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1
InChIInChI=1S/C25H36O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-11-23(3)17(13-25)5-6-18-19-7-8-21(28)24(19,4)10-9-20(18)23/h17-20H,5-14H2,1-4H3/t17-,18+,19+,20+,23-,24-,25-/m0/s1
InChIKeyZUFRJXYMPGMUGG-XEOYUCRESA-N
MW432.56 g/mol
LogP4.03
Rot. Bonds4

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

[2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate (PubChem CID 124768962) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
PubChem CID124768962
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1
InChIInChI=1S/C25H36O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-11-23(3)17(13-25)5-6-18-19-7-8-21(28)24(19,4)10-9-20(18)23/h17-20H,5-14H2,1-4H3/t17-,18+,19+,20+,23-,24-,25-/m0/s1
InChIKeyZUFRJXYMPGMUGG-XEOYUCRESA-N
XLogP4.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[(3S,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 71620659
[2-[(3R,5R,8R,9S,10S,13R,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 11868090
[2-[(3S,5R,8S,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 124916819
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11868958
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3R,5S,8R,9S,10S,13S,14S)-3-fluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 69397893
[(3R,5R,8S,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-7,17-dioxo-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163029825

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate (CID 124768962) is [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1.
What is the InChIKey of [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate?
The InChIKey is ZUFRJXYMPGMUGG-XEOYUCRESA-N. The full InChI is InChI=1S/C25H36O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-11-23(3)17(13-25)5-6-18-19-7-8-21(28)24(19,4)10-9-20(18)23/h17-20H,5-14H2,1-4H3/t17-,18+,19+,20+,23-,24-,25-/m0/s1.
What are the key properties of [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate?
[2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate has a molecular weight of 432.56 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 124768962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).