[(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate

C27H40O4 — CID 70495211

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@@]1(OC(=O)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H40O4/c1-16-15-25(6)18(14-22(16)29)8-9-19-20(25)10-12-26(7)21(19)11-13-27(26,17(2)28)31-23(30)24(3,4)5/h14,16,19-21H,8-13,15H2,1-7H3/t16?,19-,20+,21+,25+,26+,27+/m1/s1
InChIKeyJJOGLKPYOJZWGJ-TYAMIBDHSA-N
MW428.61 g/mol
LogP5.68
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate (PubChem CID 70495211) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
PubChem CID70495211
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
SMILESCC(=O)[C@@]1(OC(=O)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C27H40O4/c1-16-15-25(6)18(14-22(16)29)8-9-19-20(25)10-12-26(7)21(19)11-13-27(26,17(2)28)31-23(30)24(3,4)5/h14,16,19-21H,8-13,15H2,1-7H3/t16?,19-,20+,21+,25+,26+,27+/m1/s1
InChIKeyJJOGLKPYOJZWGJ-TYAMIBDHSA-N
XLogP5.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-acetyl-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 70495207
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
[(8R,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875277
[(8S,9R,10R,13S,14R,17S)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7001304
[2-oxo-2-[(8S,9S,10R,13S,14S,17S)-2,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
CID 70496215
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-aminoacetate
CID 70601421
(8R,9S,10R,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54053857
[(8R,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 24867262
2-(2,2-dimethylpropanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 91051461
(8R,9R,10S,13S,14S,17R)-17-acetyl-17-(2-hydroxyethoxy)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91530717
2-[[(10R,13S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 24747633
[(6R,8R,9R,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 941451

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate (CID 70495211) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate is CC(=O)[C@@]1(OC(=O)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)C(C)C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The InChIKey is JJOGLKPYOJZWGJ-TYAMIBDHSA-N. The full InChI is InChI=1S/C27H40O4/c1-16-15-25(6)18(14-22(16)29)8-9-19-20(25)10-12-26(7)21(19)11-13-27(26,17(2)28)31-23(30)24(3,4)5/h14,16,19-21H,8-13,15H2,1-7H3/t16?,19-,20+,21+,25+,26+,27+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate has a molecular weight of 428.61 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70495211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).