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

C26H44O4 — CID 22806659

IUPAC[(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
SMILESCC[C@]1(OC(=O)C(C)(C)C)CC(O)C2(O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H44O4/c1-7-25(30-21(28)22(2,3)4)16-20(27)26(29)19-12-11-17-10-8-9-14-23(17,5)18(19)13-15-24(25,26)6/h17-20,27,29H,7-16H2,1-6H3/t17-,18+,19-,20?,23+,24-,25+,26?/m1/s1
InChIKeyREVIRIVWSLEMJH-VDULQCJDSA-N
MW420.63 g/mol
LogP5.24
Rot. Bonds2

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

[(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate (PubChem CID 22806659) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
PubChem CID22806659
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name[(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
SMILESCC[C@]1(OC(=O)C(C)(C)C)CC(O)C2(O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H44O4/c1-7-25(30-21(28)22(2,3)4)16-20(27)26(29)19-12-11-17-10-8-9-14-23(17,5)18(19)13-15-24(25,26)6/h17-20,27,29H,7-16H2,1-6H3/t17-,18+,19-,20?,23+,24-,25+,26?/m1/s1
InChIKeyREVIRIVWSLEMJH-VDULQCJDSA-N
XLogP5.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate (CID 22806659) is [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate is CC[C@]1(OC(=O)C(C)(C)C)CC(O)C2(O)[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
The InChIKey is REVIRIVWSLEMJH-VDULQCJDSA-N. The full InChI is InChI=1S/C26H44O4/c1-7-25(30-21(28)22(2,3)4)16-20(27)26(29)19-12-11-17-10-8-9-14-23(17,5)18(19)13-15-24(25,26)6/h17-20,27,29H,7-16H2,1-6H3/t17-,18+,19-,20?,23+,24-,25+,26?/m1/s1.
What are the key properties of [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate?
[(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate has a molecular weight of 420.63 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R,9S,10S,13S,17S)-17-ethyl-14,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22806659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).