[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

C27H40O4 — CID 70496215

IUPAC[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
SMILESCC1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C27H40O4/c1-16-14-27(6)17(13-22(16)28)7-8-18-19-9-10-21(26(19,5)12-11-20(18)27)23(29)15-31-24(30)25(2,3)4/h13,16,18-21H,7-12,14-15H2,1-6H3/t16?,18-,19-,20-,21+,26-,27-/m0/s1
InChIKeyBMSAGSBQMLMVIX-JBXWONLQSA-N
MW428.61 g/mol
LogP5.54
Rot. Bonds3

About [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

[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 (PubChem CID 70496215) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70496215
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[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
SMILESCC1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C27H40O4/c1-16-14-27(6)17(13-22(16)28)7-8-18-19-9-10-21(26(19,5)12-11-20(18)27)23(29)15-31-24(30)25(2,3)4/h13,16,18-21H,7-12,14-15H2,1-6H3/t16?,18-,19-,20-,21+,26-,27-/m0/s1
InChIKeyBMSAGSBQMLMVIX-JBXWONLQSA-N
XLogP5.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Related Compounds

[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519
(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
(8S,9S,10R,13S,14S,17S)-2-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54345914
17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151
[2-[(8S,9S,10R,13S,14S,17S)-2-acetylsulfanyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 87773398
[(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
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
[1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 70496222
[2-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
CID 124921008
(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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CC[C@H](C(=O)COC(=O)C(C)(C)C)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [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?
The InChIKey is BMSAGSBQMLMVIX-JBXWONLQSA-N. The full InChI is InChI=1S/C27H40O4/c1-16-14-27(6)17(13-22(16)28)7-8-18-19-9-10-21(26(19,5)12-11-20(18)27)23(29)15-31-24(30)25(2,3)4/h13,16,18-21H,7-12,14-15H2,1-6H3/t16?,18-,19-,20-,21+,26-,27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 428.61 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70496215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).