ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate

C31H50O3 — CID 67924091

IUPACethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate
SMILESCCOC(=O)C[C@@]12C=C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C[C@@H](O)CC[C@]12C
InChIInChI=1S/C31H50O3/c1-7-34-28(33)20-31-18-15-25(22(4)10-8-9-21(2)3)30(31,6)17-14-26-27(31)12-11-23-19-24(32)13-16-29(23,26)5/h15,18,21-25,32H,7-14,16-17,19-20H2,1-6H3/t22-,23+,24+,25-,29+,30-,31-/m1/s1
InChIKeyPEFRLUUICGADTG-DYVAFQJZSA-N
MW470.74 g/mol
LogP7.63
Rot. Bonds8

About ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate

ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate (PubChem CID 67924091) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate
PubChem CID67924091
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Nameethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate
SMILESCCOC(=O)C[C@@]12C=C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C[C@@H](O)CC[C@]12C
InChIInChI=1S/C31H50O3/c1-7-34-28(33)20-31-18-15-25(22(4)10-8-9-21(2)3)30(31,6)17-14-26-27(31)12-11-23-19-24(32)13-16-29(23,26)5/h15,18,21-25,32H,7-14,16-17,19-20H2,1-6H3/t22-,23+,24+,25-,29+,30-,31-/m1/s1
InChIKeyPEFRLUUICGADTG-DYVAFQJZSA-N
XLogP7.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate with MolForge

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Related Compounds

[(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 67924050
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3S,5R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 57088689
(3S,5S,6S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol
CID 23258271
(3S,5S,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 163103978
[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 88512451
10,13,14-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 633909
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 70292293
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 52931302
10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163018825
(3S,9R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate (CID 67924091) is ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate is CCOC(=O)C[C@@]12C=C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C[C@@H](O)CC[C@]12C.
What is the InChIKey of ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate?
The InChIKey is PEFRLUUICGADTG-DYVAFQJZSA-N. The full InChI is InChI=1S/C31H50O3/c1-7-34-28(33)20-31-18-15-25(22(4)10-8-9-21(2)3)30(31,6)17-14-26-27(31)12-11-23-19-24(32)13-16-29(23,26)5/h15,18,21-25,32H,7-14,16-17,19-20H2,1-6H3/t22-,23+,24+,25-,29+,30-,31-/m1/s1.
What are the key properties of ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate?
ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate has a molecular weight of 470.74 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5S,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,17-decahydrocyclopenta[a]phenanthren-14-yl]acetate is sourced from PubChem (CID 67924091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).