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

C45H76O4 — CID 71577006

IUPAC(E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](CC)C(C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C45H76O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-42(46)49-37-28-30-44(5)36(32-37)24-25-38-40-27-26-39(45(40,6)31-29-41(38)44)33(3)22-23-35(8-2)34(4)43(47)48/h22-24,33-35,37-41H,7-21,25-32H2,1-6H3,(H,47,48)/b23-22+/t33-,34?,35-,37+,38+,39-,40+,41+,44+,45-/m1/s1
InChIKeyVJXGGIYAPSCVKO-SBVBURRFSA-N
MW681.10 g/mol
LogP12.90
Rot. Bonds21

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

(E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid (PubChem CID 71577006) has the molecular formula C45H76O4 and a molecular weight of 681.10 g/mol. Its IUPAC name is (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid.

Molecular Properties

Compound Name(E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid
PubChem CID71577006
Molecular FormulaC45H76O4
Molecular Weight681.10 g/mol
Exact Mass680.57
IUPAC Name(E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](CC)C(C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C45H76O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-42(46)49-37-28-30-44(5)36(32-37)24-25-38-40-27-26-39(45(40,6)31-29-41(38)44)33(3)22-23-35(8-2)34(4)43(47)48/h22-24,33-35,37-41H,7-21,25-32H2,1-6H3,(H,47,48)/b23-22+/t33-,34?,35-,37+,38+,39-,40+,41+,44+,45-/m1/s1
InChIKeyVJXGGIYAPSCVKO-SBVBURRFSA-N
XLogP12.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate
CID 68531691
[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 86159635
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-bromohexanoate
CID 67855560
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134812575
(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate
CID 20683400
heptadecan-9-yl 7-[[6-[[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170790558
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[(3S,8S,9S,10R,13S,14S,17R)-17-(1-aminopropan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 101175847
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 124897774
[(3R,8S,9S,10S,13S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
CID 56846365

Frequently Asked Questions

What is the IUPAC name of (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid?
The IUPAC name of (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid (CID 71577006) is (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid.
What is the SMILES notation for (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid?
The canonical SMILES for (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid is CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@@H](CC)C(C)C(=O)O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid?
The InChIKey is VJXGGIYAPSCVKO-SBVBURRFSA-N. The full InChI is InChI=1S/C45H76O4/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-42(46)49-37-28-30-44(5)36(32-37)24-25-38-40-27-26-39(45(40,6)31-29-41(38)44)33(3)22-23-35(8-2)34(4)43(47)48/h22-24,33-35,37-41H,7-21,25-32H2,1-6H3,(H,47,48)/b23-22+/t33-,34?,35-,37+,38+,39-,40+,41+,44+,45-/m1/s1.
What are the key properties of (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid?
(E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid has a molecular weight of 681.10 g/mol, XLogP of 12.90, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,6R)-3-ethyl-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hexadecanoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-enoic acid is sourced from PubChem (CID 71577006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).