[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate

C39H58O5 — CID 170064967

IUPAC[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCCCOC1(C)CCC2(C)C3CCC4(C)C(CCC4[C@H](C)CC/C=C/C(=O)OCC)C3C(OC(=O)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C39H58O5/c1-7-24-43-37(4)22-23-38(5)29(26-37)25-33(44-36(41)28-15-10-9-11-16-28)35-31-19-18-30(39(31,6)21-20-32(35)38)27(3)14-12-13-17-34(40)42-8-2/h9-11,13,15-17,27,29-33,35H,7-8,12,14,18-26H2,1-6H3/b17-13+/t27-,29+,30?,31?,32?,33?,35?,37?,38?,39?/m1/s1
InChIKeyQHPUBZKDTASQTR-LDODPPBHSA-N
MW606.89 g/mol
LogP9.20
Rot. Bonds11

About [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate

[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 170064967) has the molecular formula C39H58O5 and a molecular weight of 606.89 g/mol. Its IUPAC name is [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

Compound Name[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
PubChem CID170064967
Molecular FormulaC39H58O5
Molecular Weight606.89 g/mol
Exact Mass606.43
IUPAC Name[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
SMILESCCCOC1(C)CCC2(C)C3CCC4(C)C(CCC4[C@H](C)CC/C=C/C(=O)OCC)C3C(OC(=O)c3ccccc3)C[C@H]2C1
InChIInChI=1S/C39H58O5/c1-7-24-43-37(4)22-23-38(5)29(26-37)25-33(44-36(41)28-15-10-9-11-16-28)35-31-19-18-30(39(31,6)21-20-32(35)38)27(3)14-12-13-17-34(40)42-8-2/h9-11,13,15-17,27,29-33,35H,7-8,12,14,18-26H2,1-6H3/b17-13+/t27-,29+,30?,31?,32?,33?,35?,37?,38?,39?/m1/s1
InChIKeyQHPUBZKDTASQTR-LDODPPBHSA-N
XLogP9.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate with MolForge

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Related Compounds

[(5S)-17-[(2R)-7-ethoxy-6-methyl-7-oxoheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-oxathiolane]-7-yl] benzoate
CID 169109551
ethane;[(5S,7R,10S,13R,17R)-17-[(2R)-6-ethoxycarbonyloctan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate
CID 155779785
(2R,6R)-6-[(5S,7R,10S,13R,17R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 169109552
[(5S,7R,10S,13R,17R)-17-[(5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-yl] benzoate;methane
CID 158915879
(2R,6R)-6-[(5S,7R)-7-benzoyloxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-methylheptanoic acid
CID 170071186
potassium;deuterio(fluoro)methane;[(3R)-3-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] benzoate;[(3R,7R,10S,13R,17R)-7-formyloxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate;benzoate
CID 159664002
[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 57266036
[(8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 67626231
[(5S,7R,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-(2,2-dimethylpropanoyloxy)-6-methylheptan-2-yl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 11814075
[(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
CID 158608870
[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59979212
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The IUPAC name of [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate (CID 170064967) is [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate.
What is the SMILES notation for [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The canonical SMILES for [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is CCCOC1(C)CCC2(C)C3CCC4(C)C(CCC4[C@H](C)CC/C=C/C(=O)OCC)C3C(OC(=O)c3ccccc3)C[C@H]2C1.
What is the InChIKey of [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
The InChIKey is QHPUBZKDTASQTR-LDODPPBHSA-N. The full InChI is InChI=1S/C39H58O5/c1-7-24-43-37(4)22-23-38(5)29(26-37)25-33(44-36(41)28-15-10-9-11-16-28)35-31-19-18-30(39(31,6)21-20-32(35)38)27(3)14-12-13-17-34(40)42-8-2/h9-11,13,15-17,27,29-33,35H,7-8,12,14,18-26H2,1-6H3/b17-13+/t27-,29+,30?,31?,32?,33?,35?,37?,38?,39?/m1/s1.
What are the key properties of [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate?
[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 606.89 g/mol, XLogP of 9.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 170064967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).